3-phenylprop-2-yn-1-amine;hydrochloride

C9H10ClN — CID 11957674

IUPAC3-phenylprop-2-yn-1-amine;hydrochloride
SMILESCl.NCC#Cc1ccccc1
InChIInChI=1S/C9H9N.ClH/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,8,10H2;1H
InChIKeyNOXMJZCFMAEDRF-UHFFFAOYSA-N
MW167.64 g/mol
LogP1.42
Rot. Bonds

About 3-phenylprop-2-yn-1-amine;hydrochloride

3-phenylprop-2-yn-1-amine;hydrochloride (PubChem CID 11957674) has the molecular formula C9H10ClN and a molecular weight of 167.64 g/mol. Its IUPAC name is 3-phenylprop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name3-phenylprop-2-yn-1-amine;hydrochloride
PubChem CID11957674
Molecular FormulaC9H10ClN
Molecular Weight167.64 g/mol
Exact Mass167.05
IUPAC Name3-phenylprop-2-yn-1-amine;hydrochloride
SMILESCl.NCC#Cc1ccccc1
InChIInChI=1S/C9H9N.ClH/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,8,10H2;1H
InChIKeyNOXMJZCFMAEDRF-UHFFFAOYSA-N
XLogP1.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 51.42
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-phenylprop-2-yn-1-amine;hydrochloride?
The IUPAC name of 3-phenylprop-2-yn-1-amine;hydrochloride (CID 11957674) is 3-phenylprop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for 3-phenylprop-2-yn-1-amine;hydrochloride?
The canonical SMILES for 3-phenylprop-2-yn-1-amine;hydrochloride is Cl.NCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-yn-1-amine;hydrochloride?
The InChIKey is NOXMJZCFMAEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.ClH/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,8,10H2;1H.
What are the key properties of 3-phenylprop-2-yn-1-amine;hydrochloride?
3-phenylprop-2-yn-1-amine;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 11957674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).