(3-aminopropoxy)benzene

• ChemBase ID: 250628
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: NCCCOc1ccccc1
• Canonical SMILES: NCCCOc1ccccc1
• InChI: InChI=1S/C9H13NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
• InChIKey: DXVQSHRBALIFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropoxy)benzene
• IUPAC Traditional name: (3-aminopropoxy)benzene
• Synonyms: 3-phenoxypropan-1-amine; (3-phenoxypropyl)amine

Database IDs

• CAS Number: 7617-76-7
• MDL Number: MFCD04038049
• PubChem SID: 164306538
• PubChem CID: 418237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9377738
• LogD (pH = 7.4): -1.3393922
• Log P: 1.0785505
• Molar Refractivity: 45.3364 cm^3
• Polarizability: 18.071589 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%