N-[(2-methylphenyl)methyl]butan-1-imine

C12H17N — CID 141218213

IUPACN-[(2-methylphenyl)methyl]butan-1-imine
SMILESCCC/C=N/Cc1ccccc1C
InChIInChI=1S/C12H17N/c1-3-4-9-13-10-12-8-6-5-7-11(12)2/h5-9H,3-4,10H2,1-2H3/b13-9+
InChIKeyYJHLDMUBYVMUBC-UKTHLTGXSA-N
MW175.27 g/mol
LogP3.37
Rot. Bonds4

About N-[(2-methylphenyl)methyl]butan-1-imine

N-[(2-methylphenyl)methyl]butan-1-imine (PubChem CID 141218213) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]butan-1-imine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]butan-1-imine
PubChem CID141218213
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-[(2-methylphenyl)methyl]butan-1-imine
SMILESCCC/C=N/Cc1ccccc1C
InChIInChI=1S/C12H17N/c1-3-4-9-13-10-12-8-6-5-7-11(12)2/h5-9H,3-4,10H2,1-2H3/b13-9+
InChIKeyYJHLDMUBYVMUBC-UKTHLTGXSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2-methylphenyl)methyl]butan-1-imine 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

1-methyl-2-(nitrosomethyl)benzene;prop-1-ene
CID 142083370
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138
1-butyl-2-methylbenzene;pentanal
CID 175490673
1-hex-3-enyl-2-methylbenzene
CID 54009738
1-methyl-2-pentylbenzene
CID 524553
3-(2-methylphenyl)propanal
CID 15191870
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
CID 165401665
CID 165401665
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
carbanide;ethane;1-ethyl-2-methylbenzene;yttrium
CID 165046421
3-[(2-methylphenyl)methyliminomethyl]-1H-indol-2-ol
CID 136995955

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]butan-1-imine?
The IUPAC name of N-[(2-methylphenyl)methyl]butan-1-imine (CID 141218213) is N-[(2-methylphenyl)methyl]butan-1-imine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]butan-1-imine?
The canonical SMILES for N-[(2-methylphenyl)methyl]butan-1-imine is CCC/C=N/Cc1ccccc1C.
What is the InChIKey of N-[(2-methylphenyl)methyl]butan-1-imine?
The InChIKey is YJHLDMUBYVMUBC-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17N/c1-3-4-9-13-10-12-8-6-5-7-11(12)2/h5-9H,3-4,10H2,1-2H3/b13-9+.
What are the key properties of N-[(2-methylphenyl)methyl]butan-1-imine?
N-[(2-methylphenyl)methyl]butan-1-imine has a molecular weight of 175.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]butan-1-imine is sourced from PubChem (CID 141218213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).