1-(propan-2-yl)-3,6-diazatricyclo[4.3.1.1^{3,8}]undecan-9-amine

• ChemBase ID: 30130
• Molecular Formular: C12H23N3
• Molecular Mass: 209.33112
• Monoisotopic Mass: 209.18919775
• SMILES: C12(C(C3CN(C2)CCN(C1)C3)N)C(C)C
• Canonical SMILES: CC(C12CN3CCN(C1)CC(C2N)C3)C
• InChI: InChI=1S/C12H23N3/c1-9(2)12-7-14-3-4-15(8-12)6-10(5-14)11(12)13/h9-11H,3-8,13H2,1-2H3
• InChIKey: FMNCFSXIAQVQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-3,6-diazatricyclo[4.3.1.1^{3,8}]undecan-9-amine
• IUPAC Traditional name: 1-isopropyl-3,6-diazatricyclo[4.3.1.1^{3,8}]undecan-9-amine
• Synonyms: 1-Isopropyl-3,6-diaza-tricyclo[4.3.1.1*3,8*]undec-9-ylamine

Database IDs

• MDL Number: MFCD11048440
• PubChem SID: 160993437
• PubChem CID: 43811306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.511317
• LogD (pH = 7.4): -3.2718177
• Log P: 0.18336177
• Molar Refractivity: 62.5343 cm^3
• Polarizability: 25.24045 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false