4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile

C15H22N2 — CID 115231720

IUPAC4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
SMILESCc1ccc(C(C)C)cc1CNCCCC#N
InChIInChI=1S/C15H22N2/c1-12(2)14-7-6-13(3)15(10-14)11-17-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyCJSUTNPMDJALOP-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.51
Rot. Bonds6

About 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile

4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile (PubChem CID 115231720) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
PubChem CID115231720
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
SMILESCc1ccc(C(C)C)cc1CNCCCC#N
InChIInChI=1S/C15H22N2/c1-12(2)14-7-6-13(3)15(10-14)11-17-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyCJSUTNPMDJALOP-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.51
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

N-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115197860
1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine
CID 115203847
N-[(2-methyl-5-propan-2-ylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206474
2-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-1-amine
CID 143689157
4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
3-[(2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122127
2-cyano-N-[(2-methyl-5-propan-2-ylphenyl)methyl]butanamide
CID 115188310
N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
CID 115201433
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile?
The IUPAC name of 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile (CID 115231720) is 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile?
The canonical SMILES for 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile is Cc1ccc(C(C)C)cc1CNCCCC#N.
What is the InChIKey of 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile?
The InChIKey is CJSUTNPMDJALOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(2)14-7-6-13(3)15(10-14)11-17-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3.
What are the key properties of 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile?
4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile is sourced from PubChem (CID 115231720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).