1-(3-aminopropoxy)adamantane

• ChemBase ID: 35243
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: C12(CC3CC(C1)CC(C2)C3)OCCCN
• Canonical SMILES: NCCCOC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H23NO/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-9,14H2
• InChIKey: QSOSBDGGTOQGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)adamantane
• IUPAC Traditional name: 1-(3-aminopropoxy)adamantane
• Synonyms: 3-(1-Adamantyloxy)propan-1-amine

Database IDs

• CAS Number: 21624-07-7
• MDL Number: MFCD02266674
• PubChem SID: 160998550
• PubChem CID: 303816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5435278
• LogD (pH = 7.4): -1.081454
• Log P: 1.4789318
• Molar Refractivity: 61.4445 cm^3
• Polarizability: 24.709633 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false