1-(4-methoxyphenyl)propan-2-amine

• ChemBase ID: 1271
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(c1ccc(CC(N)C)cc1)C
• Canonical SMILES: COc1ccc(cc1)CC(N)C
• InChI: InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
• InChIKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)propan-2-amine
• IUPAC Traditional name: P-methoxyamphetamine
• Synonyms: 4-Methoxyamphetamine; Para-Methoxyamphetamine

Database IDs

• CAS Number: 64-13-1; 23239-32-9
• PubChem SID: 160964731; 46507471
• PubChem CID: 31721
• CHEMBL: 278663
• Chemspider ID: 29417
• DrugBank ID: DB01472
• Wikipedia Title: Para-Methoxyamphetamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3732708
• LogD (pH = 7.4): -0.8476529
• Log P: 1.6465793
• Molar Refractivity: 50.1684 cm^3
• Polarizability: 19.835405 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.74
• LOG S: -2.25
• Solubility (Water): 9.28e-01 g/l

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Schedule I (UN)

DETAILS

DrugBank - DB01472

• Drug Groups: illicit; experimental