N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine hydrochloride

• ChemBase ID: 157719
• Molecular Formular: C16H21Cl2N3
• Molecular Mass: 326.26404
• Monoisotopic Mass: 325.11125305
• SMILES: CN(C)CCN(Cc1ccc(cc1)Cl)c1ccccn1.Cl
• Canonical SMILES: CN(CCN(c1ccccn1)Cc1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C16H20ClN3.ClH/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14;/h3-10H,11-13H2,1-2H3;1H
• InChIKey: VEYWWAGBHABATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine hydrochloride
• IUPAC Traditional name: chloropyramine hydrochloride
• Synonyms: N-p-Chlorobenzyl-N′,N′-dimethyl-N-(2-pyridyl)ethylenediamine; Chloropyramine hydrochloride; N-对氯苄基-N′,N′-二甲基-N-(2-吡啶基)乙二胺; 氯吡拉敏 盐酸盐

Database IDs

• CAS Number: 6170-42-9
• EC Number: 228-216-2
• MDL Number: MFCD00079009
• PubChem SID: 24892447; 162251856
• PubChem CID: 80311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5361275
• LogD (pH = 7.4): 2.4228516
• Log P: 3.805237
• Molar Refractivity: 86.0797 cm^3
• Polarizability: 32.760555 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C16H20ClN3 · HCl