4-(4-methylphenyl)but-3-yn-1-amine

C11H13N — CID 20582941

IUPAC4-(4-methylphenyl)but-3-yn-1-amine
SMILESCc1ccc(C#CCCN)cc1
InChIInChI=1S/C11H13N/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-8H,3,9,12H2,1H3
InChIKeyBXYFASPDQNTJML-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.70
Rot. Bonds1

About 4-(4-methylphenyl)but-3-yn-1-amine

4-(4-methylphenyl)but-3-yn-1-amine (PubChem CID 20582941) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-(4-methylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)but-3-yn-1-amine
PubChem CID20582941
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name4-(4-methylphenyl)but-3-yn-1-amine
SMILESCc1ccc(C#CCCN)cc1
InChIInChI=1S/C11H13N/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-8H,3,9,12H2,1H3
InChIKeyBXYFASPDQNTJML-UHFFFAOYSA-N
XLogP1.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-methylphenyl)but-3-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)but-3-yn-1-amine?
The IUPAC name of 4-(4-methylphenyl)but-3-yn-1-amine (CID 20582941) is 4-(4-methylphenyl)but-3-yn-1-amine.
What is the SMILES notation for 4-(4-methylphenyl)but-3-yn-1-amine?
The canonical SMILES for 4-(4-methylphenyl)but-3-yn-1-amine is Cc1ccc(C#CCCN)cc1.
What is the InChIKey of 4-(4-methylphenyl)but-3-yn-1-amine?
The InChIKey is BXYFASPDQNTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-8H,3,9,12H2,1H3.
What are the key properties of 4-(4-methylphenyl)but-3-yn-1-amine?
4-(4-methylphenyl)but-3-yn-1-amine has a molecular weight of 159.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 20582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).