(butan-2-yl)({[(butan-2-yl)imino]methylidene})amine

• ChemBase ID: 92467
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: N(=C=NC(C)CC)C(C)CC
• Canonical SMILES: CCC(N=C=NC(CC)C)C
• InChI: InChI=1S/C9H18N2/c1-5-8(3)10-7-11-9(4)6-2/h8-9H,5-6H2,1-4H3
• InChIKey: GULJGLVMSVZIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)({[(butan-2-yl)imino]methylidene})amine
• IUPAC Traditional name: sec-butyl[(sec-butylimino)methylidene]amine
• Synonyms: N,N'-Di-sec-butylcarbodiimide 98%

Database IDs

• CAS Number: 66006-67-5
• MDL Number: MFCD01861858
• PubChem SID: 162079165
• PubChem CID: 12447458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7840388
• LogD (pH = 7.4): 2.78551
• Log P: 2.785529
• Molar Refractivity: 47.6748 cm^3
• Polarizability: 18.457964 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true