1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine

C19H31N — CID 115819782

IUPAC1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine
SMILESCC#CCC(CC12CC3CC(C)(CC(C)(C3)C1)C2)NC
InChIInChI=1S/C19H31N/c1-5-6-7-16(20-4)11-19-10-15-8-17(2,13-19)12-18(3,9-15)14-19/h15-16,20H,7-14H2,1-4H3
InChIKeyOKYMLTVOPREIQQ-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.37
Rot. Bonds4

About 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine

1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine (PubChem CID 115819782) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine
PubChem CID115819782
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine
SMILESCC#CCC(CC12CC3CC(C)(CC(C)(C3)C1)C2)NC
InChIInChI=1S/C19H31N/c1-5-6-7-16(20-4)11-19-10-15-8-17(2,13-19)12-18(3,9-15)14-19/h15-16,20H,7-14H2,1-4H3
InChIKeyOKYMLTVOPREIQQ-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.37
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-methylhex-4-yn-2-amine?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine (CID 115819782) is 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine is CC#CCC(CC12CC3CC(C)(CC(C)(C3)C1)C2)NC.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine?
The InChIKey is OKYMLTVOPREIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-5-6-7-16(20-4)11-19-10-15-8-17(2,13-19)12-18(3,9-15)14-19/h15-16,20H,7-14H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine?
1-(3,5-dimethyl-1-adamantyl)-N-methylhex-4-yn-2-amine has a molecular weight of 273.46 g/mol, XLogP of 4.37, 4 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-methylhex-4-yn-2-amine is sourced from PubChem (CID 115819782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).