(5-methylheptan-3-yl)[2-({2-[(5-methylheptan-3-yl)amino]ethyl}amino)ethyl]amine

• ChemBase ID: 106745
• Molecular Formular: C20H45N3
• Molecular Mass: 327.5914
• Monoisotopic Mass: 327.36134846
• SMILES: CCC(C)CC(CC)NCCNCCNC(CC)CC(C)CC
• Canonical SMILES: CCC(CC(CC)C)NCCNCCNC(CC(CC)C)CC
• InChI: InChI=1S/C20H45N3/c1-7-17(5)15-19(9-3)22-13-11-21-12-14-23-20(10-4)16-18(6)8-2/h17-23H,7-16H2,1-6H3
• InChIKey: NMBBQDUTKBTCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylheptan-3-yl)[2-({2-[(5-methylheptan-3-yl)amino]ethyl}amino)ethyl]amine
• IUPAC Traditional name: (5-methylheptan-3-yl)[2-({2-[(5-methylheptan-3-yl)amino]ethyl}amino)ethyl]amine
• Synonyms: N1,N3-bis(1-ETHYL-3-METHYLPENTYL)DIETHYLENETRIAMINE

Database IDs

• PubChem SID: 162105975
• PubChem CID: 44135404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3926165
• LogD (pH = 7.4): 0.02407659
• Log P: 5.067483
• Molar Refractivity: 104.074196 cm^3
• Polarizability: 42.23267 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201284

MP Biomedicals Rare Chemical collection