methyl({3-[(propan-2-yl)amino]propyl})amine

• ChemBase ID: 24464
• Molecular Formular: C7H18N2
• Molecular Mass: 130.23122
• Monoisotopic Mass: 130.14699859
• SMILES: N(CCCNC)C(C)C
• Canonical SMILES: CNCCCNC(C)C
• InChI: InChI=1S/C7H18N2/c1-7(2)9-6-4-5-8-3/h7-9H,4-6H2,1-3H3
• InChIKey: IOWKVIRYCFXIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[(propan-2-yl)amino]propyl})amine
• IUPAC Traditional name: [3-(isopropylamino)propyl](methyl)amine
• Synonyms: N1-Isopropyl-N3-methyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD10687350
• PubChem SID: 160987771
• PubChem CID: 22888471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.8303814
• LogD (pH = 7.4): -3.9879346
• Log P: 0.27606082
• Molar Refractivity: 41.4506 cm^3
• Polarizability: 16.705751 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false