2-chloro-6-ethynyl-4-methylaniline

C9H8ClN — CID 130018972

IUPAC2-chloro-6-ethynyl-4-methylaniline
SMILESC#Cc1cc(C)cc(Cl)c1N
InChIInChI=1S/C9H8ClN/c1-3-7-4-6(2)5-8(10)9(7)11/h1,4-5H,11H2,2H3
InChIKeyLKLQDXBVESXELH-UHFFFAOYSA-N
MW165.62 g/mol
LogP2.21
Rot. Bonds

About 2-chloro-6-ethynyl-4-methylaniline

2-chloro-6-ethynyl-4-methylaniline (PubChem CID 130018972) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 2-chloro-6-ethynyl-4-methylaniline.

Molecular Properties

Compound Name2-chloro-6-ethynyl-4-methylaniline
PubChem CID130018972
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name2-chloro-6-ethynyl-4-methylaniline
SMILESC#Cc1cc(C)cc(Cl)c1N
InChIInChI=1S/C9H8ClN/c1-3-7-4-6(2)5-8(10)9(7)11/h1,4-5H,11H2,2H3
InChIKeyLKLQDXBVESXELH-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethynyl-4-methylaniline?
The IUPAC name of 2-chloro-6-ethynyl-4-methylaniline (CID 130018972) is 2-chloro-6-ethynyl-4-methylaniline.
What is the SMILES notation for 2-chloro-6-ethynyl-4-methylaniline?
The canonical SMILES for 2-chloro-6-ethynyl-4-methylaniline is C#Cc1cc(C)cc(Cl)c1N.
What is the InChIKey of 2-chloro-6-ethynyl-4-methylaniline?
The InChIKey is LKLQDXBVESXELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c1-3-7-4-6(2)5-8(10)9(7)11/h1,4-5H,11H2,2H3.
What are the key properties of 2-chloro-6-ethynyl-4-methylaniline?
2-chloro-6-ethynyl-4-methylaniline has a molecular weight of 165.62 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethynyl-4-methylaniline is sourced from PubChem (CID 130018972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).