2-[4-(cyanomethyl)anilino]butanenitrile

C12H13N3 — CID 62303541

IUPAC2-[4-(cyanomethyl)anilino]butanenitrile
SMILESCCC(C#N)Nc1ccc(CC#N)cc1
InChIInChI=1S/C12H13N3/c1-2-11(9-14)15-12-5-3-10(4-6-12)7-8-13/h3-6,11,15H,2,7H2,1H3
InChIKeyYSSMFABJTRXLOI-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-(cyanomethyl)anilino]butanenitrile

2-[4-(cyanomethyl)anilino]butanenitrile (PubChem CID 62303541) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)anilino]butanenitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)anilino]butanenitrile
PubChem CID62303541
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-[4-(cyanomethyl)anilino]butanenitrile
SMILESCCC(C#N)Nc1ccc(CC#N)cc1
InChIInChI=1S/C12H13N3/c1-2-11(9-14)15-12-5-3-10(4-6-12)7-8-13/h3-6,11,15H,2,7H2,1H3
InChIKeyYSSMFABJTRXLOI-UHFFFAOYSA-N
XLogP2.47
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(heptan-3-ylamino)phenyl]acetonitrile
CID 63944926
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
CID 43722269
2-[4-(1-cyclopropylpropylamino)phenyl]acetonitrile
CID 64919481
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
CID 60721067
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]acetonitrile
CID 102868708
2-[4-(hexan-2-ylamino)phenyl]acetonitrile
CID 43786419
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
2-[4-(1-pyridin-4-ylethylamino)phenyl]acetonitrile
CID 43722275
2-[4-[1-(4-bromophenyl)ethylamino]phenyl]acetonitrile
CID 43722207

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)anilino]butanenitrile?
The IUPAC name of 2-[4-(cyanomethyl)anilino]butanenitrile (CID 62303541) is 2-[4-(cyanomethyl)anilino]butanenitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)anilino]butanenitrile?
The canonical SMILES for 2-[4-(cyanomethyl)anilino]butanenitrile is CCC(C#N)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)anilino]butanenitrile?
The InChIKey is YSSMFABJTRXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-11(9-14)15-12-5-3-10(4-6-12)7-8-13/h3-6,11,15H,2,7H2,1H3.
What are the key properties of 2-[4-(cyanomethyl)anilino]butanenitrile?
2-[4-(cyanomethyl)anilino]butanenitrile has a molecular weight of 199.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)anilino]butanenitrile is sourced from PubChem (CID 62303541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).