adamantane-1,3-diamine

• ChemBase ID: 72001
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: C1C2CC3(CC1CC(C2)(C3)N)N
• Canonical SMILES: NC12CC3CC(C1)CC(C2)(C3)N
• InChI: InChI=1S/C10H18N2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6,11-12H2
• InChIKey: FOLJMFFBEKONJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1,3-diamine
• IUPAC Traditional name: adamantane-1,3-diamine
• Synonyms: Adamantane-1,3-diamine; Adamantane-1,3-diamine dihydrochloride

Database IDs

• CAS Number: 10303-95-4
• MDL Number: MFCD01831403
• PubChem SID: 162037256
• PubChem CID: 213512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.0120854
• LogD (pH = 7.4): -4.7479024
• Log P: -0.028935479
• Molar Refractivity: 48.8316 cm^3
• Polarizability: 20.026846 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.19

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%
• Salt Data: 2 HCl