1-(1-adamantyl)-N-propylhept-5-yn-2-amine

C20H33N — CID 105037455

IUPAC1-(1-adamantyl)-N-propylhept-5-yn-2-amine
SMILESCC#CCCC(CC12CC3CC(CC(C3)C1)C2)NCCC
InChIInChI=1S/C20H33N/c1-3-5-6-7-19(21-8-4-2)15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-19,21H,4,6-15H2,1-2H3
InChIKeyJIWXLCYOWFZATJ-UHFFFAOYSA-N
MW287.49 g/mol
LogP4.76
Rot. Bonds7

About 1-(1-adamantyl)-N-propylhept-5-yn-2-amine

1-(1-adamantyl)-N-propylhept-5-yn-2-amine (PubChem CID 105037455) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-propylhept-5-yn-2-amine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-propylhept-5-yn-2-amine
PubChem CID105037455
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name1-(1-adamantyl)-N-propylhept-5-yn-2-amine
SMILESCC#CCCC(CC12CC3CC(CC(C3)C1)C2)NCCC
InChIInChI=1S/C20H33N/c1-3-5-6-7-19(21-8-4-2)15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-19,21H,4,6-15H2,1-2H3
InChIKeyJIWXLCYOWFZATJ-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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-(1-adamantyl)-N-propylhept-5-yn-2-amine?
The IUPAC name of 1-(1-adamantyl)-N-propylhept-5-yn-2-amine (CID 105037455) is 1-(1-adamantyl)-N-propylhept-5-yn-2-amine.
What is the SMILES notation for 1-(1-adamantyl)-N-propylhept-5-yn-2-amine?
The canonical SMILES for 1-(1-adamantyl)-N-propylhept-5-yn-2-amine is CC#CCCC(CC12CC3CC(CC(C3)C1)C2)NCCC.
What is the InChIKey of 1-(1-adamantyl)-N-propylhept-5-yn-2-amine?
The InChIKey is JIWXLCYOWFZATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-3-5-6-7-19(21-8-4-2)15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-19,21H,4,6-15H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-propylhept-5-yn-2-amine?
1-(1-adamantyl)-N-propylhept-5-yn-2-amine has a molecular weight of 287.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-propylhept-5-yn-2-amine is sourced from PubChem (CID 105037455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).