(3-methoxypropyl)({2-[4-(propan-2-yl)phenoxy]propyl})amine

• ChemBase ID: 29658
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: c1(ccc(OC(CNCCCOC)C)cc1)C(C)C
• Canonical SMILES: COCCCNCC(Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C16H27NO2/c1-13(2)15-6-8-16(9-7-15)19-14(3)12-17-10-5-11-18-4/h6-9,13-14,17H,5,10-12H2,1-4H3
• InChIKey: KMQCJWYHMCPKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypropyl)({2-[4-(propan-2-yl)phenoxy]propyl})amine
• IUPAC Traditional name: [2-(4-isopropylphenoxy)propyl](3-methoxypropyl)amine
• Synonyms: N-[2-(4-Isopropylphenoxy)propyl]-N-(3-methoxypropyl)amine

Database IDs

• MDL Number: MFCD10688247
• PubChem SID: 160992965
• PubChem CID: 46736349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07174591
• LogD (pH = 7.4): 0.86310965
• Log P: 3.1257396
• Molar Refractivity: 79.7641 cm^3
• Polarizability: 31.573856 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false