4-[(3-cyano-3-methylbutyl)amino]benzonitrile

C13H15N3 — CID 65249079

IUPAC4-[(3-cyano-3-methylbutyl)amino]benzonitrile
SMILESCC(C)(C#N)CCNc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3/c1-13(2,10-15)7-8-16-12-5-3-11(9-14)4-6-12/h3-6,16H,7-8H2,1-2H3
InChIKeyLLCRMDZYQPLWKA-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.91
Rot. Bonds4

About 4-[(3-cyano-3-methylbutyl)amino]benzonitrile

4-[(3-cyano-3-methylbutyl)amino]benzonitrile (PubChem CID 65249079) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(3-cyano-3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-cyano-3-methylbutyl)amino]benzonitrile
PubChem CID65249079
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-[(3-cyano-3-methylbutyl)amino]benzonitrile
SMILESCC(C)(C#N)CCNc1ccc(C#N)cc1
InChIInChI=1S/C13H15N3/c1-13(2,10-15)7-8-16-12-5-3-11(9-14)4-6-12/h3-6,16H,7-8H2,1-2H3
InChIKeyLLCRMDZYQPLWKA-UHFFFAOYSA-N
XLogP2.91
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
4-[4-(dimethylamino)anilino]-2,2-dimethylbutanenitrile
CID 65248476
2,2-dimethyl-4-(4-propan-2-yloxyanilino)butanenitrile
CID 65249328
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
4-[2-(propylamino)ethylamino]benzonitrile
CID 62664287
4-(decylamino)benzonitrile
CID 23349332
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-3-methylbutyl)amino]benzonitrile?
The IUPAC name of 4-[(3-cyano-3-methylbutyl)amino]benzonitrile (CID 65249079) is 4-[(3-cyano-3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-cyano-3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 4-[(3-cyano-3-methylbutyl)amino]benzonitrile is CC(C)(C#N)CCNc1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-cyano-3-methylbutyl)amino]benzonitrile?
The InChIKey is LLCRMDZYQPLWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-13(2,10-15)7-8-16-12-5-3-11(9-14)4-6-12/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 4-[(3-cyano-3-methylbutyl)amino]benzonitrile?
4-[(3-cyano-3-methylbutyl)amino]benzonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 65249079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).