2-[3-(3-methylphenyl)prop-2-ynyl]aniline

C16H15N — CID 135080059

IUPAC2-[3-(3-methylphenyl)prop-2-ynyl]aniline
SMILESCc1cccc(C#CCc2ccccc2N)c1
InChIInChI=1S/C16H15N/c1-13-6-4-7-14(12-13)8-5-10-15-9-2-3-11-16(15)17/h2-4,6-7,9,11-12H,10,17H2,1H3
InChIKeyMRDUGCUWISLLFZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.17
Rot. Bonds1

About 2-[3-(3-methylphenyl)prop-2-ynyl]aniline

2-[3-(3-methylphenyl)prop-2-ynyl]aniline (PubChem CID 135080059) has the molecular formula C16H15N and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)prop-2-ynyl]aniline.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)prop-2-ynyl]aniline
PubChem CID135080059
Molecular FormulaC16H15N
Molecular Weight221.30 g/mol
Exact Mass221.12
IUPAC Name2-[3-(3-methylphenyl)prop-2-ynyl]aniline
SMILESCc1cccc(C#CCc2ccccc2N)c1
InChIInChI=1S/C16H15N/c1-13-6-4-7-14(12-13)8-5-10-15-9-2-3-11-16(15)17/h2-4,6-7,9,11-12H,10,17H2,1H3
InChIKeyMRDUGCUWISLLFZ-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-(3-methylphenyl)prop-2-ynyl]aniline 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-(3-phenylprop-2-ynyl)aniline
CID 46849273
2-(3-naphthalen-2-ylprop-2-ynyl)aniline
CID 135078616
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene
CID 164677078
2-(3-methylphenyl)ethynamine
CID 139714953
6-(3-methylphenyl)hex-5-yn-1-amine
CID 103691725
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164682760
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383822

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)prop-2-ynyl]aniline?
The IUPAC name of 2-[3-(3-methylphenyl)prop-2-ynyl]aniline (CID 135080059) is 2-[3-(3-methylphenyl)prop-2-ynyl]aniline.
What is the SMILES notation for 2-[3-(3-methylphenyl)prop-2-ynyl]aniline?
The canonical SMILES for 2-[3-(3-methylphenyl)prop-2-ynyl]aniline is Cc1cccc(C#CCc2ccccc2N)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)prop-2-ynyl]aniline?
The InChIKey is MRDUGCUWISLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N/c1-13-6-4-7-14(12-13)8-5-10-15-9-2-3-11-16(15)17/h2-4,6-7,9,11-12H,10,17H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)prop-2-ynyl]aniline?
2-[3-(3-methylphenyl)prop-2-ynyl]aniline has a molecular weight of 221.30 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)prop-2-ynyl]aniline is sourced from PubChem (CID 135080059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).