[3-(morpholin-4-yl)propyl]({[4-(propan-2-yl)phenyl]methyl})amine

• ChemBase ID: 13336
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: C(NCCCN1CCOCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCCCN1CCOCC1)C
• InChI: InChI=1S/C17H28N2O/c1-15(2)17-6-4-16(5-7-17)14-18-8-3-9-19-10-12-20-13-11-19/h4-7,15,18H,3,8-14H2,1-2H3
• InChIKey: FXQBDTOYQSXFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-yl)propyl]({[4-(propan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: [(4-isopropylphenyl)methyl][3-(morpholin-4-yl)propyl]amine
• Synonyms: (4-Isopropyl-benzyl)-(3-morpholin-4-yl-propyl)-amine; N-(4-isopropylbenzyl)-3-morpholinopropan-1-amine

Database IDs

• MDL Number: MFCD03724725
• PubChem SID: 160976643
• PubChem CID: 2985855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2727112
• LogD (pH = 7.4): 0.18906681
• Log P: 2.6367075
• Molar Refractivity: 85.4558 cm^3
• Polarizability: 33.553875 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false