4-phenylmethoxybut-2-yn-1-amine

C11H13NO — CID 5461833

IUPAC4-phenylmethoxybut-2-yn-1-amine
SMILESNCC#CCOCc1ccccc1
InChIInChI=1S/C11H13NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,8-10,12H2
InChIKeyLTSLONAGDMIZDV-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.17
Rot. Bonds3

About 4-phenylmethoxybut-2-yn-1-amine

4-phenylmethoxybut-2-yn-1-amine (PubChem CID 5461833) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-phenylmethoxybut-2-yn-1-amine.

Molecular Properties

Compound Name4-phenylmethoxybut-2-yn-1-amine
PubChem CID5461833
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-phenylmethoxybut-2-yn-1-amine
SMILESNCC#CCOCc1ccccc1
InChIInChI=1S/C11H13NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,8-10,12H2
InChIKeyLTSLONAGDMIZDV-UHFFFAOYSA-N
XLogP1.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenylmethoxybut-2-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-phenylmethoxybut-2-yn-1-amine?
The IUPAC name of 4-phenylmethoxybut-2-yn-1-amine (CID 5461833) is 4-phenylmethoxybut-2-yn-1-amine.
What is the SMILES notation for 4-phenylmethoxybut-2-yn-1-amine?
The canonical SMILES for 4-phenylmethoxybut-2-yn-1-amine is NCC#CCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybut-2-yn-1-amine?
The InChIKey is LTSLONAGDMIZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,8-10,12H2.
What are the key properties of 4-phenylmethoxybut-2-yn-1-amine?
4-phenylmethoxybut-2-yn-1-amine has a molecular weight of 175.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybut-2-yn-1-amine is sourced from PubChem (CID 5461833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).