3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine

C14H17N3 — CID 113333687

IUPAC3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NC(C)c1ccncc1
InChIInChI=1S/C14H17N3/c1-10-4-3-5-13(15)14(10)17-11(2)12-6-8-16-9-7-12/h3-9,11,17H,15H2,1-2H3
InChIKeyQEHIXDXURITQOK-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.15
Rot. Bonds3

About 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine

3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine (PubChem CID 113333687) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
PubChem CID113333687
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NC(C)c1ccncc1
InChIInChI=1S/C14H17N3/c1-10-4-3-5-13(15)14(10)17-11(2)12-6-8-16-9-7-12/h3-9,11,17H,15H2,1-2H3
InChIKeyQEHIXDXURITQOK-UHFFFAOYSA-N
XLogP3.15
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine 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

3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
CID 43524029
2-chloro-6-methyl-N-(1-pyridin-4-ylethyl)aniline
CID 66251849
2-N-[1-(4-fluorophenyl)ethyl]-3-methylbenzene-1,2-diamine
CID 115550261
2-N-[1-(furan-2-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 115550104
5-bromo-4-N-(1-pyridin-4-ylethyl)pyridine-3,4-diamine
CID 103517711
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333720
2-N-tert-butyl-3-methylbenzene-1,2-diamine
CID 70363393
2-N-(3-ethylpentan-2-yl)-3-methylbenzene-1,2-diamine
CID 115550554
4-methyl-N-(1-pyridin-4-ylethyl)pyridin-3-amine
CID 63329623
2-(2-amino-6-methylanilino)propane-1,3-diol
CID 115550630
5-methyl-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80781986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine (CID 113333687) is 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine is Cc1cccc(N)c1NC(C)c1ccncc1.
What is the InChIKey of 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is QEHIXDXURITQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-4-3-5-13(15)14(10)17-11(2)12-6-8-16-9-7-12/h3-9,11,17H,15H2,1-2H3.
What are the key properties of 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine?
3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 227.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 113333687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).