3-{[(2-chlorophenyl)methyl]amino}propan-1-ol

• ChemBase ID: 16717
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(cccc1)Cl)CNCCCO
• Canonical SMILES: OCCCNCc1ccccc1Cl
• InChI: InChI=1S/C10H14ClNO/c11-10-5-2-1-4-9(10)8-12-6-3-7-13/h1-2,4-5,12-13H,3,6-8H2
• InChIKey: DFDHIXJRENDGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2-chlorophenyl)methyl]amino}propan-1-ol
• Synonyms: 3-[(2-chlorobenzyl)amino]propan-1-ol; 3-(2-Chloro-benzylamino)-propan-1-ol

Database IDs

• CAS Number: 69739-55-5
• MDL Number: MFCD05863666
• PubChem SID: 160980024
• PubChem CID: 3152201

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3983495
• LogD (pH = 7.4): 0.21727583
• Log P: 1.5054971
• Molar Refractivity: 55.2685 cm^3
• Polarizability: 21.700304 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false