4-[(2,4-dimethylphenyl)methylamino]butanenitrile

C13H18N2 — CID 115231662

IUPAC4-[(2,4-dimethylphenyl)methylamino]butanenitrile
SMILESCc1ccc(CNCCCC#N)c(C)c1
InChIInChI=1S/C13H18N2/c1-11-5-6-13(12(2)9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,8,10H2,1-2H3
InChIKeyRXGXJOKIGJDLDK-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.70
Rot. Bonds5

About 4-[(2,4-dimethylphenyl)methylamino]butanenitrile

4-[(2,4-dimethylphenyl)methylamino]butanenitrile (PubChem CID 115231662) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)methylamino]butanenitrile
PubChem CID115231662
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-[(2,4-dimethylphenyl)methylamino]butanenitrile
SMILESCc1ccc(CNCCCC#N)c(C)c1
InChIInChI=1S/C13H18N2/c1-11-5-6-13(12(2)9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,8,10H2,1-2H3
InChIKeyRXGXJOKIGJDLDK-UHFFFAOYSA-N
XLogP2.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650
5-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 107267917
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231720
N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 21355535
(2S)-N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084805
N-[(2,4-dimethylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725701
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
5-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylpentan-1-ol
CID 111467465
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
(2S)-1-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 93033161

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)methylamino]butanenitrile?
The IUPAC name of 4-[(2,4-dimethylphenyl)methylamino]butanenitrile (CID 115231662) is 4-[(2,4-dimethylphenyl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)methylamino]butanenitrile?
The canonical SMILES for 4-[(2,4-dimethylphenyl)methylamino]butanenitrile is Cc1ccc(CNCCCC#N)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)methylamino]butanenitrile?
The InChIKey is RXGXJOKIGJDLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-11-5-6-13(12(2)9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,8,10H2,1-2H3.
What are the key properties of 4-[(2,4-dimethylphenyl)methylamino]butanenitrile?
4-[(2,4-dimethylphenyl)methylamino]butanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)methylamino]butanenitrile is sourced from PubChem (CID 115231662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).