1-(3-aminopropoxy)-4-chloro-2-methylbenzene

• ChemBase ID: 263288
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(ccc(c1)Cl)OCCCN)C
• Canonical SMILES: NCCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C10H14ClNO/c1-8-7-9(11)3-4-10(8)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3
• InChIKey: QTKBNOAFNIFUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-chloro-2-methylbenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-chloro-2-methylbenzene
• Synonyms: 1-(3-aminopropoxy)-4-chloro-2-methylbenzene

Database IDs

• MDL Number: MFCD09945014
• PubChem SID: 164319198
• PubChem CID: 24705597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82030773
• LogD (pH = 7.4): -0.22192614
• Log P: 2.1960166
• Molar Refractivity: 55.1824 cm^3
• Polarizability: 21.67502 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.014

Product Information

• Purity: 95%