[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methanamine

• ChemBase ID: 263175
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1(C2(CN)CCOCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: NCC1(CCOCC1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C13H18ClNO2/c1-16-12-3-2-10(14)8-11(12)13(9-15)4-6-17-7-5-13/h2-3,8H,4-7,9,15H2,1H3
• InChIKey: OLJDCJGFKCTMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methanamine
• Synonyms: [4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD10694140
• PubChem SID: 164319085
• PubChem CID: 43119074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2201743
• LogD (pH = 7.4): -0.18793176
• Log P: 1.7545062
• Molar Refractivity: 68.9734 cm^3
• Polarizability: 27.167673 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%