4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile

C13H17ClN2O — CID 65247556

IUPAC4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(NCCC(C)(C)C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-13(2,9-15)6-7-16-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7H2,1-3H3
InChIKeyRWGLQOWOLZPNDL-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.70
Rot. Bonds5

About 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile

4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile (PubChem CID 65247556) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
PubChem CID65247556
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(NCCC(C)(C)C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-13(2,9-15)6-7-16-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7H2,1-3H3
InChIKeyRWGLQOWOLZPNDL-UHFFFAOYSA-N
XLogP3.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
CID 65247502
5-(3-chloro-4-methoxyanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063921

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile (CID 65247556) is 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile is COc1ccc(NCCC(C)(C)C#N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
The InChIKey is RWGLQOWOLZPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,9-15)6-7-16-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile has a molecular weight of 252.75 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65247556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).