2-(3-chloro-5-methylphenyl)ethynamine

C9H8ClN — CID 89218496

IUPAC2-(3-chloro-5-methylphenyl)ethynamine
SMILESCc1cc(Cl)cc(C#CN)c1
InChIInChI=1S/C9H8ClN/c1-7-4-8(2-3-11)6-9(10)5-7/h4-6H,11H2,1H3
InChIKeyBNWHJNADWIWPJF-UHFFFAOYSA-N
MW165.62 g/mol
LogP1.92
Rot. Bonds

About 2-(3-chloro-5-methylphenyl)ethynamine

2-(3-chloro-5-methylphenyl)ethynamine (PubChem CID 89218496) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)ethynamine.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)ethynamine
PubChem CID89218496
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name2-(3-chloro-5-methylphenyl)ethynamine
SMILESCc1cc(Cl)cc(C#CN)c1
InChIInChI=1S/C9H8ClN/c1-7-4-8(2-3-11)6-9(10)5-7/h4-6H,11H2,1H3
InChIKeyBNWHJNADWIWPJF-UHFFFAOYSA-N
XLogP1.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 51.92
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'}

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Related Compounds

3,5-Dimethylchlorobenzene
CID 32887
3-Chloro-5-methylbenzonitrile
CID 10487036
3-Chloro-5-methylbenzenemethanamine
CID 51000146
3-(3-Chlorophenyl)prop-2-ynenitrile
CID 83694834
1-Chloro-3-ethynyl-5-methylbenzene
CID 89218493
5-Chloro-2-iodo-m-xylene
CID 50880550
1-Chloro-3-(prop-1-yn-1-yl)benzene
CID 12447435
1-Chloro-3-hex-1-ynylbenzene
CID 53994580
3-(4-Chlorophenyl)prop-2-yn-1-amine
CID 58952344
1-Chloro-3-fluoro-5-hept-1-ynyl-benzene
CID 25221728
1-Chloro-3,5-dimethyl-4-fluorobenzene
CID 59146238
1-Chloro-2-fluoro-3,5-dimethylbenzene
CID 59146239

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)ethynamine?
The IUPAC name of 2-(3-chloro-5-methylphenyl)ethynamine (CID 89218496) is 2-(3-chloro-5-methylphenyl)ethynamine.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)ethynamine?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)ethynamine is Cc1cc(Cl)cc(C#CN)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)ethynamine?
The InChIKey is BNWHJNADWIWPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c1-7-4-8(2-3-11)6-9(10)5-7/h4-6H,11H2,1H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)ethynamine?
2-(3-chloro-5-methylphenyl)ethynamine has a molecular weight of 165.62 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)ethynamine is sourced from PubChem (CID 89218496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).