[(2-chlorophenyl)methyl][3-(2,5-dimethyl-1H-pyrrol-1-yl)propyl]amine

• ChemBase ID: 35325
• Molecular Formular: C16H21ClN2
• Molecular Mass: 276.80434
• Monoisotopic Mass: 276.13932636
• SMILES: n1(c(ccc1C)C)CCCNCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNCCCn1c(C)ccc1C
• InChI: InChI=1S/C16H21ClN2/c1-13-8-9-14(2)19(13)11-5-10-18-12-15-6-3-4-7-16(15)17/h3-4,6-9,18H,5,10-12H2,1-2H3
• InChIKey: PXKHNUFBXHBLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl][3-(2,5-dimethyl-1H-pyrrol-1-yl)propyl]amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl][3-(2,5-dimethylpyrrol-1-yl)propyl]amine
• Synonyms: N-(2-Chlorobenzyl)-N-[3-(2,5-dimethyl-1H-pyrrol-1-yl)propyl]amine

Database IDs

• MDL Number: MFCD12027275
• PubChem SID: 160998632
• PubChem CID: 25219663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6424109
• LogD (pH = 7.4): 2.0817463
• Log P: 3.7000027
• Molar Refractivity: 83.0201 cm^3
• Polarizability: 31.842127 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false