(2-aminopropoxy)benzene

• ChemBase ID: 31756
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: O(c1ccccc1)CC(N)C
• Canonical SMILES: CC(COc1ccccc1)N
• InChI: InChI=1S/C9H13NO/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
• InChIKey: IKYFHRVPKIFGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminopropoxy)benzene
• IUPAC Traditional name: (2-aminopropoxy)benzene
• Synonyms: 1-Methyl-2-phenoxy-ethylamine

Database IDs

• CAS Number: 35205-54-0
• MDL Number: MFCD00008083
• PubChem SID: 160995063
• PubChem CID: 37087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5552195
• LogD (pH = 7.4): -0.63644385
• Log P: 1.4351658
• Molar Refractivity: 44.8898 cm^3
• Polarizability: 18.071516 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false