(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile

C23H20Cl2N2 — CID 7036264

IUPAC(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile
SMILESN#CC(Cl)(Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H20Cl2N2/c24-23(25,18-26)22(21-14-8-3-9-15-21)27(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15,22H,16-17H2/t22-/m1/s1
InChIKeyVWNFQMMJAZMEDY-JOCHJYFZSA-N
MW395.33 g/mol
LogP6.13
Rot. Bonds7

About (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile

(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile (PubChem CID 7036264) has the molecular formula C23H20Cl2N2 and a molecular weight of 395.33 g/mol. Its IUPAC name is (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile
PubChem CID7036264
Molecular FormulaC23H20Cl2N2
Molecular Weight395.33 g/mol
Exact Mass394.10
IUPAC Name(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile
SMILESN#CC(Cl)(Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H20Cl2N2/c24-23(25,18-26)22(21-14-8-3-9-15-21)27(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15,22H,16-17H2/t22-/m1/s1
InChIKeyVWNFQMMJAZMEDY-JOCHJYFZSA-N
XLogP6.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
3-(4-chlorophenyl)-3-(dibenzylamino)propanenitrile
CID 11187551
benzyl(cyano)cyanamide
CID 151460477
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline
CID 177411541
N,N-dibenzyl-1,1-bis(phosphanyl)methanamine
CID 123812611
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
1-N,1-N,1-N',1-N'-tetrabenzylprop-2-ene-1,1-diamine
CID 11144541
(1R)-N,N,N',N'-tetrabenzyl-1-phenylethane-1,2-diamine
CID 30741988
(5R)-5-(dibenzylamino)-2-methyl-5-phenylpent-3-yn-2-ol
CID 164681740
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile?
The IUPAC name of (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile (CID 7036264) is (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile.
What is the SMILES notation for (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile?
The canonical SMILES for (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile is N#CC(Cl)(Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile?
The InChIKey is VWNFQMMJAZMEDY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20Cl2N2/c24-23(25,18-26)22(21-14-8-3-9-15-21)27(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15,22H,16-17H2/t22-/m1/s1.
What are the key properties of (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile?
(3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile has a molecular weight of 395.33 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dichloro-3-(dibenzylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 7036264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).