4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile

C15H22N2 — CID 115231827

IUPAC4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
SMILESCc1cc(C)c(CN(C)CCCC#N)cc1C
InChIInChI=1S/C15H22N2/c1-12-9-14(3)15(10-13(12)2)11-17(4)8-6-5-7-16/h9-10H,5-6,8,11H2,1-4H3
InChIKeyUQGIAGYTBXZTSM-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.35
Rot. Bonds5

About 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile

4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile (PubChem CID 115231827) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
PubChem CID115231827
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
SMILESCc1cc(C)c(CN(C)CCCC#N)cc1C
InChIInChI=1S/C15H22N2/c1-12-9-14(3)15(10-13(12)2)11-17(4)8-6-5-7-16/h9-10H,5-6,8,11H2,1-4H3
InChIKeyUQGIAGYTBXZTSM-UHFFFAOYSA-N
XLogP3.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
4-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231823
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231844
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
2-[[methyl-[(2,4,5-trimethylphenyl)methyl]amino]methyl]butanenitrile
CID 115253935
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
CID 115231860
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetonitrile
CID 115131382
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
CID 60692186
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile?
The IUPAC name of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile (CID 115231827) is 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile.
What is the SMILES notation for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile?
The canonical SMILES for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile is Cc1cc(C)c(CN(C)CCCC#N)cc1C.
What is the InChIKey of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile?
The InChIKey is UQGIAGYTBXZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-9-14(3)15(10-13(12)2)11-17(4)8-6-5-7-16/h9-10H,5-6,8,11H2,1-4H3.
What are the key properties of 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile?
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile is sourced from PubChem (CID 115231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).