1-aminobutyl acetate

C6H13NO2 — CID 22643639

IUPAC1-aminobutyl acetate
SMILESCCCC(N)OC(C)=O
InChIInChI=1S/C6H13NO2/c1-3-4-6(7)9-5(2)8/h6H,3-4,7H2,1-2H3
InChIKeySJGXRNSKBKORRR-UHFFFAOYSA-N
MW131.17 g/mol
LogP0.63
Rot. Bonds3

About 1-aminobutyl acetate

1-aminobutyl acetate (PubChem CID 22643639) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is 1-aminobutyl acetate.

Molecular Properties

Compound Name1-aminobutyl acetate
PubChem CID22643639
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name1-aminobutyl acetate
SMILESCCCC(N)OC(C)=O
InChIInChI=1S/C6H13NO2/c1-3-4-6(7)9-5(2)8/h6H,3-4,7H2,1-2H3
InChIKeySJGXRNSKBKORRR-UHFFFAOYSA-N
XLogP0.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-aminobutyl) (E)-but-2-enedioate
CID 87656163
(1-amino-3-octoxypropyl) acetate
CID 20976940
(313C)heptan-4-yl acetate
CID 117065532
[(1R)-1-amino-2-methylsulfanylethyl] acetate
CID 174338893
(1-amino-4-fluoro-4-methylpentyl) acetate
CID 118005606
copper;1,6-diaminohexyl acetate
CID 88783047
azane;pentan-2-yl acetate
CID 174372937
1-bromopentan-2-yl acetate
CID 14264119
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
butyl 2-acetyloxypentanoate
CID 141161504
ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
CID 102062756
1-silylpropyl acetate
CID 173180610

Frequently Asked Questions

What is the IUPAC name of 1-aminobutyl acetate?
The IUPAC name of 1-aminobutyl acetate (CID 22643639) is 1-aminobutyl acetate.
What is the SMILES notation for 1-aminobutyl acetate?
The canonical SMILES for 1-aminobutyl acetate is CCCC(N)OC(C)=O.
What is the InChIKey of 1-aminobutyl acetate?
The InChIKey is SJGXRNSKBKORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-4-6(7)9-5(2)8/h6H,3-4,7H2,1-2H3.
What are the key properties of 1-aminobutyl acetate?
1-aminobutyl acetate has a molecular weight of 131.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutyl acetate is sourced from PubChem (CID 22643639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).