1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine

C20H33N — CID 79996178

IUPAC1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine
SMILESC#CCCC(NCCC)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H33N/c1-5-7-8-17(21-9-6-2)20-12-16-10-18(3,14-20)13-19(4,11-16)15-20/h1,16-17,21H,6-15H2,2-4H3
InChIKeyPCGFPUQOFVIWTR-UHFFFAOYSA-N
MW287.49 g/mol
LogP4.76
Rot. Bonds6

About 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine

1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine (PubChem CID 79996178) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine
PubChem CID79996178
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine
SMILESC#CCCC(NCCC)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H33N/c1-5-7-8-17(21-9-6-2)20-12-16-10-18(3,14-20)13-19(4,11-16)15-20/h1,16-17,21H,6-15H2,2-4H3
InChIKeyPCGFPUQOFVIWTR-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine (CID 79996178) is 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine is C#CCCC(NCCC)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine?
The InChIKey is PCGFPUQOFVIWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-5-7-8-17(21-9-6-2)20-12-16-10-18(3,14-20)13-19(4,11-16)15-20/h1,16-17,21H,6-15H2,2-4H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine?
1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine has a molecular weight of 287.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-N-propylpent-4-yn-1-amine is sourced from PubChem (CID 79996178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).