1-(1-adamantyl)hex-4-yn-2-amine

C16H25N — CID 115819931

IUPAC1-(1-adamantyl)hex-4-yn-2-amine
SMILESCC#CCC(N)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25N/c1-2-3-4-15(17)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15H,4-11,17H2,1H3
InChIKeyZTBQITNAFPXZQY-UHFFFAOYSA-N
MW231.38 g/mol
LogP3.33
Rot. Bonds3

About 1-(1-adamantyl)hex-4-yn-2-amine

1-(1-adamantyl)hex-4-yn-2-amine (PubChem CID 115819931) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-(1-adamantyl)hex-4-yn-2-amine.

Molecular Properties

Compound Name1-(1-adamantyl)hex-4-yn-2-amine
PubChem CID115819931
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-(1-adamantyl)hex-4-yn-2-amine
SMILESCC#CCC(N)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25N/c1-2-3-4-15(17)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15H,4-11,17H2,1H3
InChIKeyZTBQITNAFPXZQY-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.33
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)hex-4-yn-2-amine?
The IUPAC name of 1-(1-adamantyl)hex-4-yn-2-amine (CID 115819931) is 1-(1-adamantyl)hex-4-yn-2-amine.
What is the SMILES notation for 1-(1-adamantyl)hex-4-yn-2-amine?
The canonical SMILES for 1-(1-adamantyl)hex-4-yn-2-amine is CC#CCC(N)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)hex-4-yn-2-amine?
The InChIKey is ZTBQITNAFPXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-2-3-4-15(17)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-15H,4-11,17H2,1H3.
What are the key properties of 1-(1-adamantyl)hex-4-yn-2-amine?
1-(1-adamantyl)hex-4-yn-2-amine has a molecular weight of 231.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)hex-4-yn-2-amine is sourced from PubChem (CID 115819931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).