(3-chloropropyl)(methyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 285570
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: n1ccc(CN(CCCCl)C)cc1
• Canonical SMILES: ClCCCN(Cc1ccncc1)C
• InChI: InChI=1S/C10H15ClN2/c1-13(8-2-5-11)9-10-3-6-12-7-4-10/h3-4,6-7H,2,5,8-9H2,1H3
• InChIKey: UWRUWZDFNMUVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropyl)(methyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (3-chloropropyl)(methyl)(pyridin-4-ylmethyl)amine
• Synonyms: (3-chloropropyl)(methyl)(pyridin-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD14694676
• PubChem SID: 180671101
• PubChem CID: 61287547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1541072
• LogD (pH = 7.4): 0.61984754
• Log P: 1.4214197
• Molar Refractivity: 56.6525 cm^3
• Polarizability: 21.972128 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%