2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile

C17H17ClN2O — CID 60987669

IUPAC2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
SMILESCC(C)Oc1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(2)21-16-9-3-13(4-10-16)17(11-19)20-15-7-5-14(18)6-8-15/h3-10,12,17,20H,1-2H3
InChIKeyCDEPLQSNCZSOHP-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.80
Rot. Bonds5

About 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile

2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile (PubChem CID 60987669) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
PubChem CID60987669
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
SMILESCC(C)Oc1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(2)21-16-9-3-13(4-10-16)17(11-19)20-15-7-5-14(18)6-8-15/h3-10,12,17,20H,1-2H3
InChIKeyCDEPLQSNCZSOHP-UHFFFAOYSA-N
XLogP4.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Methoxy-phenyl)-phenylamino-acetonitrile
CID 291032
N-(4-chlorophenyl)-N'-(4-methoxybenzyl)butanediamide
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N1-(4-chlorophenyl)-N2-(4-methoxyphenethyl)oxalamide
CID 2876208
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]aniline
CID 9836953
1-(4-Chlorophenyl)-3-[4-(4-cyanophenoxy)cyclohexyl]urea
CID 60196845
N-(4-Chlorophenyl)-4-methoxybenzylamine
CID 4610770
(5-Chloro-2-propoxybenzyl)phenylamine
CID 2194466
4-Methoxy-alpha-((4-methylphenyl)amino)benzeneacetonitrile
CID 3738018
(Z)-2-[4-(3-fluoropropoxy)phenyl]-3-(4-toluidino)-2-propenenitrile
CID 6036769
1-(4-Chlorophenyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine
CID 44454707
N'-(4-chlorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylethane-1,2-diamine
CID 155512540

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile?
The IUPAC name of 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile (CID 60987669) is 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile is CC(C)Oc1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile?
The InChIKey is CDEPLQSNCZSOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(2)21-16-9-3-13(4-10-16)17(11-19)20-15-7-5-14(18)6-8-15/h3-10,12,17,20H,1-2H3.
What are the key properties of 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile?
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile is sourced from PubChem (CID 60987669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).