3-pentyl-5-phenyladamantan-1-amine

C21H31N — CID 10040301

IUPAC3-pentyl-5-phenyladamantan-1-amine
SMILESCCCCCC12CC3CC(N)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H31N/c1-2-3-7-10-19-11-17-12-20(14-19,16-21(22,13-17)15-19)18-8-5-4-6-9-18/h4-6,8-9,17H,2-3,7,10-16,22H2,1H3
InChIKeyXBBCQVZVUGJABN-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.19
Rot. Bonds5

About 3-pentyl-5-phenyladamantan-1-amine

3-pentyl-5-phenyladamantan-1-amine (PubChem CID 10040301) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-pentyl-5-phenyladamantan-1-amine.

Molecular Properties

Compound Name3-pentyl-5-phenyladamantan-1-amine
PubChem CID10040301
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3-pentyl-5-phenyladamantan-1-amine
SMILESCCCCCC12CC3CC(N)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H31N/c1-2-3-7-10-19-11-17-12-20(14-19,16-21(22,13-17)15-19)18-8-5-4-6-9-18/h4-6,8-9,17H,2-3,7,10-16,22H2,1H3
InChIKeyXBBCQVZVUGJABN-UHFFFAOYSA-N
XLogP5.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-pentyl-5-phenyladamantan-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 3-pentyl-5-phenyladamantan-1-amine?
The IUPAC name of 3-pentyl-5-phenyladamantan-1-amine (CID 10040301) is 3-pentyl-5-phenyladamantan-1-amine.
What is the SMILES notation for 3-pentyl-5-phenyladamantan-1-amine?
The canonical SMILES for 3-pentyl-5-phenyladamantan-1-amine is CCCCCC12CC3CC(N)(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 3-pentyl-5-phenyladamantan-1-amine?
The InChIKey is XBBCQVZVUGJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-2-3-7-10-19-11-17-12-20(14-19,16-21(22,13-17)15-19)18-8-5-4-6-9-18/h4-6,8-9,17H,2-3,7,10-16,22H2,1H3.
What are the key properties of 3-pentyl-5-phenyladamantan-1-amine?
3-pentyl-5-phenyladamantan-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-5-phenyladamantan-1-amine is sourced from PubChem (CID 10040301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).