3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile

C15H13ClN2 — CID 134093171

IUPAC3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile
SMILESN#CC(Cc1ccc(N)cc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClN2/c16-15-9-14(18)7-6-12(15)8-13(10-17)11-4-2-1-3-5-11/h1-7,9,13H,8,18H2
InChIKeyITAITKAQVVMPDC-UHFFFAOYSA-N
MW256.74 g/mol
LogP3.77
Rot. Bonds3

About 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile

3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile (PubChem CID 134093171) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile
PubChem CID134093171
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile
SMILESN#CC(Cc1ccc(N)cc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClN2/c16-15-9-14(18)7-6-12(15)8-13(10-17)11-4-2-1-3-5-11/h1-7,9,13H,8,18H2
InChIKeyITAITKAQVVMPDC-UHFFFAOYSA-N
XLogP3.77
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
(2S)-3-(2,4-dichlorophenyl)-2-(2-methylphenyl)propanenitrile
CID 94735380
3-(3-chloro-4-methoxyphenyl)-2-phenylpropanenitrile
CID 82141770
1-(3-aminophenyl)-2-(2,4-dichlorophenyl)ethanol
CID 106695721
3-hydroxy-2-phenylpropanenitrile
CID 11008065
ethane;2-phenylbutanenitrile
CID 91343198
3-(2-chlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82139412
[2-(2,4-dichlorophenyl)-1-phenylethyl]hydrazine
CID 105199352
2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline
CID 176902193
3-(3-chloro-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537008
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile?
The IUPAC name of 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile (CID 134093171) is 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile is N#CC(Cc1ccc(N)cc1Cl)c1ccccc1.
What is the InChIKey of 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile?
The InChIKey is ITAITKAQVVMPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c16-15-9-14(18)7-6-12(15)8-13(10-17)11-4-2-1-3-5-11/h1-7,9,13H,8,18H2.
What are the key properties of 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile?
3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile has a molecular weight of 256.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile is sourced from PubChem (CID 134093171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).