1,1-diethoxypent-4-yn-2-amine

C9H17NO2 — CID 79496062

IUPAC1,1-diethoxypent-4-yn-2-amine
SMILESC#CCC(N)C(OCC)OCC
InChIInChI=1S/C9H17NO2/c1-4-7-8(10)9(11-5-2)12-6-3/h1,8-9H,5-7,10H2,2-3H3
InChIKeyBNVFNRYLIVFHQY-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.74
Rot. Bonds6

About 1,1-diethoxypent-4-yn-2-amine

1,1-diethoxypent-4-yn-2-amine (PubChem CID 79496062) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,1-diethoxypent-4-yn-2-amine.

Molecular Properties

Compound Name1,1-diethoxypent-4-yn-2-amine
PubChem CID79496062
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1,1-diethoxypent-4-yn-2-amine
SMILESC#CCC(N)C(OCC)OCC
InChIInChI=1S/C9H17NO2/c1-4-7-8(10)9(11-5-2)12-6-3/h1,8-9H,5-7,10H2,2-3H3
InChIKeyBNVFNRYLIVFHQY-UHFFFAOYSA-N
XLogP0.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxypent-4-yn-2-amine?
The IUPAC name of 1,1-diethoxypent-4-yn-2-amine (CID 79496062) is 1,1-diethoxypent-4-yn-2-amine.
What is the SMILES notation for 1,1-diethoxypent-4-yn-2-amine?
The canonical SMILES for 1,1-diethoxypent-4-yn-2-amine is C#CCC(N)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxypent-4-yn-2-amine?
The InChIKey is BNVFNRYLIVFHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-7-8(10)9(11-5-2)12-6-3/h1,8-9H,5-7,10H2,2-3H3.
What are the key properties of 1,1-diethoxypent-4-yn-2-amine?
1,1-diethoxypent-4-yn-2-amine has a molecular weight of 171.24 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxypent-4-yn-2-amine is sourced from PubChem (CID 79496062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).