(2H-1,3-benzodioxol-5-ylmethyl)({4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl})amine

• ChemBase ID: 194065
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c12c(OCO1)ccc(c2)CNCCC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(C)C)CCNCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H31NO3/c1-16(2)21(19-6-8-20(9-7-19)27-17(3)4)11-12-24-14-18-5-10-22-23(13-18)26-15-25-22/h5-10,13,16-17,21,24H,11-12,14-15H2,1-4H3
• InChIKey: NVPKRIYJJSATHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl})amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(4-isopropoxyphenyl)-4-methylpentyl]amine

Database IDs

• PubChem SID: 164249975
• PubChem CID: 2965344

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0483255
• LogD (pH = 7.4): 2.9746315
• Log P: 5.2468495
• Molar Refractivity: 108.3703 cm^3
• Polarizability: 42.93552 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds