2,2-dimethyl-N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}oxan-4-amine

• ChemBase ID: 222359
• Molecular Formular: C22H37NO2
• Molecular Mass: 347.53468
• Monoisotopic Mass: 347.28242943
• SMILES: C1(OCCC(C1)NCCC(c1ccc(OC(C)C)cc1)C(C)C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(C)C)CCNC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C22H37NO2/c1-16(2)21(18-7-9-20(10-8-18)25-17(3)4)11-13-23-19-12-14-24-22(5,6)15-19/h7-10,16-17,19,21,23H,11-15H2,1-6H3
• InChIKey: ULEQXDNKKGBCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}oxan-4-amine
• IUPAC Traditional name: N-[3-(4-isopropoxyphenyl)-4-methylpentyl]-2,2-dimethyloxan-4-amine

Database IDs

• PubChem SID: 164278269
• PubChem CID: 42649002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3239678
• LogD (pH = 7.4): 1.7254164
• Log P: 4.557481
• Molar Refractivity: 105.5233 cm^3
• Polarizability: 41.90936 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds