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Chemical ID: 4123514
Chemical ID:
4123514
Name [?]:
4-(azepan-1-ylmethyl)aniline
SMILES [?]:
c1cc(ccc1CN2CCCCCC2)N
InChi [?]:
InChI=1/C13H20N2/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11,14H2
InChi Info:
AuxInfo=1/0/N:11,12,10,13,1,5,2,4,9,14,7,6,3,15,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:15nCCCCCCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s8s13;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19388 |
Area: | 374.618 |
Solvation: | -1.17157 |
Coulombic: | -23.0641 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 204.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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