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Chemical ID: 6662023
Chemical ID:
6662023
Name [?]:
3-(butyl-phenyl-amino)propanenitrile
SMILES [?]:
CCCCN(CCC#N)c1ccccc1
InChi [?]:
InChI=1/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,13,12,14,7,11,15,8,4,6,10,9,5/E:(5,6)(8,9)/rA:15cCCCCNCCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;t8;s5;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.10256 |
Area: | 426.563 |
Solvation: | -1.56153 |
Coulombic: | -10.82 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 202.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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