4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile

C15H22N2 — CID 115232104

IUPAC4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
SMILESCc1ccc(C(C)(C)CNCCCC#N)cc1
InChIInChI=1S/C15H22N2/c1-13-6-8-14(9-7-13)15(2,3)12-17-11-5-4-10-16/h6-9,17H,4-5,11-12H2,1-3H3
InChIKeyJUVMHKFRIXHDHV-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds6

About 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile

4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile (PubChem CID 115232104) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
PubChem CID115232104
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
SMILESCc1ccc(C(C)(C)CNCCCC#N)cc1
InChIInChI=1S/C15H22N2/c1-13-6-8-14(9-7-13)15(2,3)12-17-11-5-4-10-16/h6-9,17H,4-5,11-12H2,1-3H3
InChIKeyJUVMHKFRIXHDHV-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351
3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
CID 115200921
3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
4-[(2-methyl-2-naphthalen-1-ylpropyl)amino]butanenitrile
CID 115232163
2-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanenitrile
CID 115130612
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231327

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile?
The IUPAC name of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile (CID 115232104) is 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile?
The canonical SMILES for 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile is Cc1ccc(C(C)(C)CNCCCC#N)cc1.
What is the InChIKey of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile?
The InChIKey is JUVMHKFRIXHDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-13-6-8-14(9-7-13)15(2,3)12-17-11-5-4-10-16/h6-9,17H,4-5,11-12H2,1-3H3.
What are the key properties of 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile?
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile is sourced from PubChem (CID 115232104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).