{4-[3-(4-chlorophenoxy)propoxy]phenyl}methanamine

• ChemBase ID: 273300
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(Cl)ccc(cc1)OCCCOc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)OCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClNO2/c17-14-4-8-16(9-5-14)20-11-1-10-19-15-6-2-13(12-18)3-7-15/h2-9H,1,10-12,18H2
• InChIKey: ZFCMCAHFXXVFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(4-chlorophenoxy)propoxy]phenyl}methanamine
• IUPAC Traditional name: {4-[3-(4-chlorophenoxy)propoxy]phenyl}methanamine
• Synonyms: {4-[3-(4-chlorophenoxy)propoxy]phenyl}methanamine

Database IDs

• MDL Number: MFCD12478295
• PubChem SID: 164329210
• PubChem CID: 43531115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26114944
• LogD (pH = 7.4): 1.1975412
• Log P: 3.249397
• Molar Refractivity: 81.217 cm^3
• Polarizability: 32.018776 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.006

Product Information

• Purity: 95%