2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile

C16H24N2 — CID 115253625

IUPAC2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H24N2/c1-5-14(11-17)12-18(4)16-8-6-15(7-9-16)10-13(2)3/h6-9,13-14H,5,10,12H2,1-4H3
InChIKeyQJZKAUZIYPRJQQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.87
Rot. Bonds6

About 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile

2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile (PubChem CID 115253625) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
PubChem CID115253625
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H24N2/c1-5-14(11-17)12-18(4)16-8-6-15(7-9-16)10-13(2)3/h6-9,13-14H,5,10,12H2,1-4H3
InChIKeyQJZKAUZIYPRJQQ-UHFFFAOYSA-N
XLogP3.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]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

2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile
CID 115253627
[N-methyl-4-(2-methylpropyl)anilino]methanol
CID 115228791
2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
CID 115223767
2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
CID 115253656
3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
CID 143644079
4-[2-[N-methyl-4-(2-methylpropyl)anilino]ethyl]aniline
CID 139610100
(2R)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130986917
(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130806036
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965
2-methyl-1-[N-methyl-4-(2-methylpropyl)anilino]propan-2-ol
CID 115136839
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257
N-methyl-4-(methylaminomethyl)-N-(2-methylpropyl)aniline
CID 43281929

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile?
The IUPAC name of 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile (CID 115253625) is 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile.
What is the SMILES notation for 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile?
The canonical SMILES for 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile is CCC(C#N)CN(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile?
The InChIKey is QJZKAUZIYPRJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-5-14(11-17)12-18(4)16-8-6-15(7-9-16)10-13(2)3/h6-9,13-14H,5,10,12H2,1-4H3.
What are the key properties of 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile?
2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile is sourced from PubChem (CID 115253625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).