3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile

C23H21ClN2 — CID 11187551

IUPAC3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile
SMILESN#CCC(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21ClN2/c24-22-13-11-21(12-14-22)23(15-16-25)26(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-14,23H,15,17-18H2
InChIKeyPLKGMVSPZNJUML-UHFFFAOYSA-N
MW360.89 g/mol
LogP6.00
Rot. Bonds7

About 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile

3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile (PubChem CID 11187551) has the molecular formula C23H21ClN2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile
PubChem CID11187551
Molecular FormulaC23H21ClN2
Molecular Weight360.89 g/mol
Exact Mass360.14
IUPAC Name3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile
SMILESN#CCC(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21ClN2/c24-22-13-11-21(12-14-22)23(15-16-25)26(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-14,23H,15,17-18H2
InChIKeyPLKGMVSPZNJUML-UHFFFAOYSA-N
XLogP6.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dipropylamino)-3-phenylpropanenitrile
CID 55117965
2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
3-(dibutylamino)-3-phenylpropanenitrile
CID 62779901
(1R)-N,N,N',N'-tetrabenzyl-1-phenylethane-1,2-diamine
CID 30741988
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile
CID 7036264
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline
CID 177411541
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
3-bromo-4-(dibenzylamino)butanenitrile
CID 16731422
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909949

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile (CID 11187551) is 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile is N#CCC(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile?
The InChIKey is PLKGMVSPZNJUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2/c24-22-13-11-21(12-14-22)23(15-16-25)26(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-14,23H,15,17-18H2.
What are the key properties of 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile?
3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile has a molecular weight of 360.89 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile is sourced from PubChem (CID 11187551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).