1,1-diethoxy-N-propylbut-3-yn-2-amine

C11H21NO2 — CID 79495899

IUPAC1,1-diethoxy-N-propylbut-3-yn-2-amine
SMILESC#CC(NCCC)C(OCC)OCC
InChIInChI=1S/C11H21NO2/c1-5-9-12-10(6-2)11(13-7-3)14-8-4/h2,10-12H,5,7-9H2,1,3-4H3
InChIKeyIXZVMHRHTJNJRN-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.39
Rot. Bonds8

About 1,1-diethoxy-N-propylbut-3-yn-2-amine

1,1-diethoxy-N-propylbut-3-yn-2-amine (PubChem CID 79495899) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1,1-diethoxy-N-propylbut-3-yn-2-amine.

Molecular Properties

Compound Name1,1-diethoxy-N-propylbut-3-yn-2-amine
PubChem CID79495899
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1,1-diethoxy-N-propylbut-3-yn-2-amine
SMILESC#CC(NCCC)C(OCC)OCC
InChIInChI=1S/C11H21NO2/c1-5-9-12-10(6-2)11(13-7-3)14-8-4/h2,10-12H,5,7-9H2,1,3-4H3
InChIKeyIXZVMHRHTJNJRN-UHFFFAOYSA-N
XLogP1.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.39
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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Related Compounds

N-(1-ethoxyethyl)propan-1-amine
CID 23317827
1,1-diethoxypent-4-yn-2-ol
CID 79495751
ethyl 2-(pent-4-ynylamino)propanoate
CID 115664090
2-ethoxy-4-methyl-N-propylpentan-3-amine
CID 64535427
CID 162472049
CID 162472049
3-methyl-N-propylbut-3-en-2-amine
CID 79177488
(2S)-2-(propylamino)propanamide
CID 28835957
1,1-diethoxypent-4-yn-2-amine
CID 79496062
2-(propylamino)propanamide
CID 43086178
3-ethoxy-5-methyl-N-propylheptan-4-amine
CID 116717268
5,5-diethoxy-4-methylpent-3-en-1-yne
CID 3021755
3-ethoxyoct-1-yne
CID 20555693

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-N-propylbut-3-yn-2-amine?
The IUPAC name of 1,1-diethoxy-N-propylbut-3-yn-2-amine (CID 79495899) is 1,1-diethoxy-N-propylbut-3-yn-2-amine.
What is the SMILES notation for 1,1-diethoxy-N-propylbut-3-yn-2-amine?
The canonical SMILES for 1,1-diethoxy-N-propylbut-3-yn-2-amine is C#CC(NCCC)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-N-propylbut-3-yn-2-amine?
The InChIKey is IXZVMHRHTJNJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-9-12-10(6-2)11(13-7-3)14-8-4/h2,10-12H,5,7-9H2,1,3-4H3.
What are the key properties of 1,1-diethoxy-N-propylbut-3-yn-2-amine?
1,1-diethoxy-N-propylbut-3-yn-2-amine has a molecular weight of 199.29 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-N-propylbut-3-yn-2-amine is sourced from PubChem (CID 79495899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).