4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine

C17H27N3 — CID 82559513

IUPAC4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine
SMILESNCCCCn1ccnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3/c18-3-1-2-5-20-6-4-19-16(20)17-10-13-7-14(11-17)9-15(8-13)12-17/h4,6,13-15H,1-3,5,7-12,18H2
InChIKeyCXFCBPBLVSTCDL-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.09
Rot. Bonds5

About 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine

4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine (PubChem CID 82559513) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine
PubChem CID82559513
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine
SMILESNCCCCn1ccnc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3/c18-3-1-2-5-20-6-4-19-16(20)17-10-13-7-14(11-17)9-15(8-13)12-17/h4,6,13-15H,1-3,5,7-12,18H2
InChIKeyCXFCBPBLVSTCDL-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine (CID 82559513) is 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine is NCCCCn1ccnc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine?
The InChIKey is CXFCBPBLVSTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c18-3-1-2-5-20-6-4-19-16(20)17-10-13-7-14(11-17)9-15(8-13)12-17/h4,6,13-15H,1-3,5,7-12,18H2.
What are the key properties of 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine?
4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)imidazol-1-yl]butan-1-amine is sourced from PubChem (CID 82559513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).