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1-Benzyl-4-Aminopiperidine Dihydrochloride |
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ID: CHH15528 CAS:50541-93-1 Supplier:ChemiK Co.,Ltd. SMILES:N1(CCC(CC1)N)Cc1ccccc1.Cl.Cl FORMULA: C12H20Cl2N2
MASS: 263.2066
EXACT MASS: 262.1003540
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.5712 0.0000
C 3 0.9893 0.5711 0.0000
C 4 1.1423 0.9892 0.5711 0.0000
C 5 0.9893 1.1423 0.9892 0.5711 0.0000
C 6 0.5711 0.9893 1.1423 0.9893 0.5712 0.0000
N 7 1.7134 1.5111 0.9892 0.5711 0.9892 1.5111
C 8 0.5711 0.9893 1.5111 1.7134 1.5111 0.9892
C 9 0.9892 1.5111 1.9785 2.0593 1.7134 1.1422
C 10 1.1422 1.7134 2.0593 1.9785 1.5111 0.9892
C 11 1.7134 2.2847 2.6174 2.4896 1.9786 1.5111
C 12 2.0593 2.6174 3.0222 2.9678 2.4896 1.9785
C 13 1.9785 2.4896 2.9678 3.0222 2.6174 2.0593
C 14 1.5111 1.9786 2.4896 2.6174 2.2847 1.7134
H 15 2.0594 1.7134 1.1423 0.9893 1.5111 1.9786
Cl 16 2.6174 2.2846 1.7134 1.5111 1.9785 2.4896
H 17 3.0222 2.6173 2.0593 1.9785 2.4895 2.9678
Cl 18 3.5669 3.1800 2.6174 2.4896 2.9678 3.4743
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 2.2846 0.0000
C 9 2.6173 0.5711 0.0000
C 10 2.4895 0.9892 0.5711 0.0000
C 11 2.9678 1.5111 0.9893 0.5712 0.0000
C 12 3.4742 1.7134 1.1423 0.9893 0.5711 0.0000
C 13 3.5668 1.5111 0.9893 1.1423 0.9892 0.5711
C 14 3.1800 0.9893 0.5712 0.9893 1.1423 0.9892
H 15 0.5712 2.6174 3.0222 2.9678 3.4743 3.9571
Cl 16 0.9893 3.1800 3.5668 3.4742 3.9571 4.4609
H 17 1.5111 3.5668 3.9980 3.9570 4.4609 4.9463
Cl 18 1.9786 4.1187 4.5334 4.4609 4.9464 5.4485
C 13 C 14 H 15 Cl 16 H 17 Cl 18
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C 13 0.0000
C 14 0.5711 0.0000
H 15 3.9981 3.5669 0.0000
Cl 16 4.5334 4.1187 0.5711 0.0000
H 17 4.9792 4.5334 0.9892 0.5711 0.0000
Cl 18 5.5080 5.0766 1.5111 0.9893 0.5712 0.0000
ATOMIC CHARGES
N 1 -0.2688690250
C 2 0.0738651788
C 3 0.0363837895
C 4 0.0945961453
C 5 0.0363837895
C 6 0.0738651788
N 7 -0.1328193324
C 8 0.0991473695
C 9 -0.0061415932
C 10 -0.0029175369
C 11 -0.0002787537
C 12 -0.0000189196
C 13 -0.0002787537
C 14 -0.0029175369
H 15 0.1453996612
Cl 16 -0.1453996612
H 17 0.1453996612
Cl 18 -0.1453996612
BOND ANGLES
7 4 5 N3 C3 C3 119.993
4 5 6 C3 C3 C3 119.998
8 1 6 C3 N3 C3 120.004
2 1 6 C3 N3 C3 119.999
5 4 7 C3 C3 N3 119.993
14 9 10 Car Car Car 119.999
9 10 11 Car Car Car 119.999
10 9 14 Car Car Car 119.999
6 1 8 C3 N3 C3 120.004
1 8 9 N3 C3 Car 119.993
2 1 8 C3 N3 C3 119.998
1 8 9 N3 C3 Car 119.993
6 1 2 C3 N3 C3 119.999
1 2 3 N3 C3 C3 119.998
8 1 2 C3 N3 C3 119.998
1 2 3 N3 C3 C3 119.998
TORSION ANGLES
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
7 4 5 6 179.974
4 5 6 1 0.026
8 1 6 5 179.974
2 1 6 5 0.026
1 8 9 10 0.026
1 8 9 14 179.974
8 9 10 11 179.974
14 9 10 11 0.026
9 10 11 12 0.026
10 11 12 13 0.026
11 12 13 14 0.026
12 13 14 9 0.026
8 9 14 13 179.974
10 9 14 13 0.026
6 1 8 9 0.026
2 1 8 9 179.974
6 1 2 3 0.026
8 1 2 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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