(5-chloro-2-propoxyphenyl)methanamine

• ChemBase ID: 308175
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(ccc(c1)Cl)OCCC)CN
• Canonical SMILES: CCCOc1ccc(cc1CN)Cl
• InChI: InChI=1S/C10H14ClNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6H,2,5,7,12H2,1H3
• InChIKey: ZYZSTQRIWNVQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-propoxyphenyl)methanamine
• IUPAC Traditional name: (5-chloro-2-propoxyphenyl)methanamine
• Synonyms: (5-chloro-2-propoxybenzyl)amine

Database IDs

• CAS Number: 608524-02-3
• MDL Number: MFCD09703759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43170026
• LogD (pH = 7.4): 0.98795474
• Log P: 2.424718
• Molar Refractivity: 55.072 cm^3
• Polarizability: 21.746986 Å^3
• Polar Surface Area: 35.25 Å^2