N-[2-(2-methylphenyl)ethynyl]aniline

C15H13N — CID 175018641

IUPACN-[2-(2-methylphenyl)ethynyl]aniline
SMILESCc1ccccc1C#CNc1ccccc1
InChIInChI=1S/C15H13N/c1-13-7-5-6-8-14(13)11-12-16-15-9-3-2-4-10-15/h2-10,16H,1H3
InChIKeyMPYMSNSSWJMRAG-UHFFFAOYSA-N
MW207.28 g/mol
LogP3.42
Rot. Bonds1

About N-[2-(2-methylphenyl)ethynyl]aniline

N-[2-(2-methylphenyl)ethynyl]aniline (PubChem CID 175018641) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethynyl]aniline.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethynyl]aniline
PubChem CID175018641
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC NameN-[2-(2-methylphenyl)ethynyl]aniline
SMILESCc1ccccc1C#CNc1ccccc1
InChIInChI=1S/C15H13N/c1-13-7-5-6-8-14(13)11-12-16-15-9-3-2-4-10-15/h2-10,16H,1H3
InChIKeyMPYMSNSSWJMRAG-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(2-methylphenyl)ethynyl]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

3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
CID 139153461
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
2-methylbenzonitrile
CID 162098401
N-(2-anthracen-2-ylethynyl)aniline
CID 87529034
benzene;1,2-xylene
CID 161464493
N,N-dimethyl-3-(2-methylphenyl)prop-2-yn-1-amine
CID 34243612
1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334510
ethane;1-ethynyl-2-methylbenzene
CID 142087520
azane;2-methylbenzonitrile
CID 158673628
1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164683493
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethynyl]aniline?
The IUPAC name of N-[2-(2-methylphenyl)ethynyl]aniline (CID 175018641) is N-[2-(2-methylphenyl)ethynyl]aniline.
What is the SMILES notation for N-[2-(2-methylphenyl)ethynyl]aniline?
The canonical SMILES for N-[2-(2-methylphenyl)ethynyl]aniline is Cc1ccccc1C#CNc1ccccc1.
What is the InChIKey of N-[2-(2-methylphenyl)ethynyl]aniline?
The InChIKey is MPYMSNSSWJMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N/c1-13-7-5-6-8-14(13)11-12-16-15-9-3-2-4-10-15/h2-10,16H,1H3.
What are the key properties of N-[2-(2-methylphenyl)ethynyl]aniline?
N-[2-(2-methylphenyl)ethynyl]aniline has a molecular weight of 207.28 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethynyl]aniline is sourced from PubChem (CID 175018641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).