3-phenylprop-2-yn-1-amine

C9H9N — CID 1681

IUPAC3-phenylprop-2-yn-1-amine
SMILESNCC#Cc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2
InChIKeyDEHHYUARFKIUDI-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.00
Rot. Bonds

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

3-phenylprop-2-yn-1-amine (PubChem CID 1681) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-phenylprop-2-yn-1-amine
PubChem CID1681
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name3-phenylprop-2-yn-1-amine
SMILESNCC#Cc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2
InChIKeyDEHHYUARFKIUDI-UHFFFAOYSA-N
XLogP1.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.00
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?
The IUPAC name of 3-phenylprop-2-yn-1-amine (CID 1681) is 3-phenylprop-2-yn-1-amine.
What is the SMILES notation for 3-phenylprop-2-yn-1-amine?
The canonical SMILES for 3-phenylprop-2-yn-1-amine is NCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-yn-1-amine?
The InChIKey is DEHHYUARFKIUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2.
What are the key properties of 3-phenylprop-2-yn-1-amine?
3-phenylprop-2-yn-1-amine has a molecular weight of 131.18 g/mol, XLogP of 1.00, 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 is sourced from PubChem (CID 1681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).