3,4-dimethylpent-1-yn-3-amine

C7H13N — CID 10129922

IUPAC3,4-dimethylpent-1-yn-3-amine
SMILESC#CC(C)(N)C(C)C
InChIInChI=1S/C7H13N/c1-5-7(4,8)6(2)3/h1,6H,8H2,2-4H3
InChIKeyCMAQDSITDMHBPR-UHFFFAOYSA-N
MW111.19 g/mol
LogP0.99
Rot. Bonds1

About 3,4-dimethylpent-1-yn-3-amine

3,4-dimethylpent-1-yn-3-amine (PubChem CID 10129922) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 3,4-dimethylpent-1-yn-3-amine.

Molecular Properties

Compound Name3,4-dimethylpent-1-yn-3-amine
PubChem CID10129922
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name3,4-dimethylpent-1-yn-3-amine
SMILESC#CC(C)(N)C(C)C
InChIInChI=1S/C7H13N/c1-5-7(4,8)6(2)3/h1,6H,8H2,2-4H3
InChIKeyCMAQDSITDMHBPR-UHFFFAOYSA-N
XLogP0.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 50.99
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 3,4-dimethylpent-1-yn-3-amine?
The IUPAC name of 3,4-dimethylpent-1-yn-3-amine (CID 10129922) is 3,4-dimethylpent-1-yn-3-amine.
What is the SMILES notation for 3,4-dimethylpent-1-yn-3-amine?
The canonical SMILES for 3,4-dimethylpent-1-yn-3-amine is C#CC(C)(N)C(C)C.
What is the InChIKey of 3,4-dimethylpent-1-yn-3-amine?
The InChIKey is CMAQDSITDMHBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-5-7(4,8)6(2)3/h1,6H,8H2,2-4H3.
What are the key properties of 3,4-dimethylpent-1-yn-3-amine?
3,4-dimethylpent-1-yn-3-amine has a molecular weight of 111.19 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpent-1-yn-3-amine is sourced from PubChem (CID 10129922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).