1-(1-adamantyl)-N-ethylhex-4-yn-1-amine

C18H29N — CID 104805387

IUPAC1-(1-adamantyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N/c1-3-5-6-7-17(19-4-2)18-11-14-8-15(12-18)10-16(9-14)13-18/h14-17,19H,4,6-13H2,1-2H3
InChIKeyMUUISHXUSMBOKX-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.98
Rot. Bonds5

About 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine

1-(1-adamantyl)-N-ethylhex-4-yn-1-amine (PubChem CID 104805387) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-ethylhex-4-yn-1-amine
PubChem CID104805387
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name1-(1-adamantyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N/c1-3-5-6-7-17(19-4-2)18-11-14-8-15(12-18)10-16(9-14)13-18/h14-17,19H,4,6-13H2,1-2H3
InChIKeyMUUISHXUSMBOKX-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-N-ethylhex-4-yn-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 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine (CID 104805387) is 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is MUUISHXUSMBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-3-5-6-7-17(19-4-2)18-11-14-8-15(12-18)10-16(9-14)13-18/h14-17,19H,4,6-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine?
1-(1-adamantyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 259.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 104805387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).