4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine

C12H21N — CID 12576992

IUPAC4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine
SMILESC=C(C)C#CCN(CCC)CCC
InChIInChI=1S/C12H21N/c1-5-9-13(10-6-2)11-7-8-12(3)4/h3,5-6,9-11H2,1-2,4H3
InChIKeyIIMRPHIJWWJYHT-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.69
Rot. Bonds5

About 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine

4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine (PubChem CID 12576992) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine.

Molecular Properties

Compound Name4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine
PubChem CID12576992
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine
SMILESC=C(C)C#CCN(CCC)CCC
InChIInChI=1S/C12H21N/c1-5-9-13(10-6-2)11-7-8-12(3)4/h3,5-6,9-11H2,1-2,4H3
InChIKeyIIMRPHIJWWJYHT-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine?
The IUPAC name of 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine (CID 12576992) is 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine.
What is the SMILES notation for 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine?
The canonical SMILES for 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine is C=C(C)C#CCN(CCC)CCC.
What is the InChIKey of 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine?
The InChIKey is IIMRPHIJWWJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-9-13(10-6-2)11-7-8-12(3)4/h3,5-6,9-11H2,1-2,4H3.
What are the key properties of 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine?
4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N,N-dipropylpent-4-en-2-yn-1-amine is sourced from PubChem (CID 12576992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).