3-(4-chlorophenyl)prop-2-yn-1-amine

C9H8ClN — CID 58952344

IUPAC3-(4-chlorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,7,11H2
InChIKeyRFZDTNABXXXMAJ-UHFFFAOYSA-N
MW165.62 g/mol
LogP1.65
Rot. Bonds

About 3-(4-chlorophenyl)prop-2-yn-1-amine

3-(4-chlorophenyl)prop-2-yn-1-amine (PubChem CID 58952344) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)prop-2-yn-1-amine
PubChem CID58952344
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name3-(4-chlorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,7,11H2
InChIKeyRFZDTNABXXXMAJ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(4-chlorophenyl)prop-2-yn-1-amine (CID 58952344) is 3-(4-chlorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(4-chlorophenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(4-chlorophenyl)prop-2-yn-1-amine is NCC#Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)prop-2-yn-1-amine?
The InChIKey is RFZDTNABXXXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,7,11H2.
What are the key properties of 3-(4-chlorophenyl)prop-2-yn-1-amine?
3-(4-chlorophenyl)prop-2-yn-1-amine has a molecular weight of 165.62 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 58952344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).