2,3-dimethylhex-5-yn-1-amine

C8H15N — CID 81011283

IUPAC2,3-dimethylhex-5-yn-1-amine
SMILESC#CCC(C)C(C)CN
InChIInChI=1S/C8H15N/c1-4-5-7(2)8(3)6-9/h1,7-8H,5-6,9H2,2-3H3
InChIKeyCHXFLJLOTAWUIO-UHFFFAOYSA-N
MW125.21 g/mol
LogP1.24
Rot. Bonds3

About 2,3-dimethylhex-5-yn-1-amine

2,3-dimethylhex-5-yn-1-amine (PubChem CID 81011283) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 2,3-dimethylhex-5-yn-1-amine.

Molecular Properties

Compound Name2,3-dimethylhex-5-yn-1-amine
PubChem CID81011283
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name2,3-dimethylhex-5-yn-1-amine
SMILESC#CCC(C)C(C)CN
InChIInChI=1S/C8H15N/c1-4-5-7(2)8(3)6-9/h1,7-8H,5-6,9H2,2-3H3
InChIKeyCHXFLJLOTAWUIO-UHFFFAOYSA-N
XLogP1.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.24
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 2,3-dimethylhex-5-yn-1-amine?
The IUPAC name of 2,3-dimethylhex-5-yn-1-amine (CID 81011283) is 2,3-dimethylhex-5-yn-1-amine.
What is the SMILES notation for 2,3-dimethylhex-5-yn-1-amine?
The canonical SMILES for 2,3-dimethylhex-5-yn-1-amine is C#CCC(C)C(C)CN.
What is the InChIKey of 2,3-dimethylhex-5-yn-1-amine?
The InChIKey is CHXFLJLOTAWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-4-5-7(2)8(3)6-9/h1,7-8H,5-6,9H2,2-3H3.
What are the key properties of 2,3-dimethylhex-5-yn-1-amine?
2,3-dimethylhex-5-yn-1-amine has a molecular weight of 125.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhex-5-yn-1-amine is sourced from PubChem (CID 81011283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).