(5-chloro-2-propoxyphenyl)methanamine hydrochloride

• ChemBase ID: 32185
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1(c(ccc(c1)Cl)OCCC)CN.Cl
• Canonical SMILES: CCCOc1ccc(cc1CN)Cl.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c1-2-5-13-10-4-3-9(11)6-8(10)7-12;/h3-4,6H,2,5,7,12H2,1H3;1H
• InChIKey: QLJPXIKYVVOXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-propoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (5-chloro-2-propoxyphenyl)methanamine hydrochloride
• Synonyms: (5-Chloro-2-propoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11226481
• PubChem SID: 160995492
• PubChem CID: 25049773

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
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false