[2-(4-chloro-2,5-dimethoxyphenyl)ethyl][(2-methoxyphenyl)methyl]amine

• ChemBase ID: 125309
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: COc1ccccc1CNCCc1cc(OC)c(cc1OC)Cl
• Canonical SMILES: COc1cc(Cl)c(cc1CCNCc1ccccc1OC)OC
• InChI: InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
• InChIKey: FJFPOGCVVLUYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chloro-2,5-dimethoxyphenyl)ethyl][(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: 2C-C-nbome
• Synonyms: 2C-C-NBOMe

Database IDs

• CAS Number: 1227608-02-7
• PubChem SID: 162219659
• PubChem CID: 46856354
• Chemspider ID: 24583389
• Wikipedia Title: 2C-C-NBOMe

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59866774
• LogD (pH = 7.4): 2.0013146
• Log P: 3.6757598
• Molar Refractivity: 92.868 cm^3
• Polarizability: 36.329155 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Class C (NZ)