Pentyl 4-aminobutanoate

C9H19NO2 — CID 14697328

IUPACpentyl 4-aminobutanoate
SMILESCCCCCOC(=O)CCCN
InChIInChI=1S/C9H19NO2/c1-2-3-4-8-12-9(11)6-5-7-10/h2-8,10H2,1H3
InChIKeyBDSCIMAQBKPIJF-UHFFFAOYSA-N
MW173.25 g/mol
LogP1.30
Rot. Bonds8

About Pentyl 4-aminobutanoate

Pentyl 4-aminobutanoate (PubChem CID 14697328) has the molecular formula C9H19NO2 and a molecular weight of 173.25 g/mol. Its IUPAC name is pentyl 4-aminobutanoate.

Molecular Properties

Compound NamePentyl 4-aminobutanoate
PubChem CID14697328
Molecular FormulaC9H19NO2
Molecular Weight173.25 g/mol
Exact Mass173.14
IUPAC Namepentyl 4-aminobutanoate
SMILESCCCCCOC(=O)CCCN
InChIInChI=1S/C9H19NO2/c1-2-3-4-8-12-9(11)6-5-7-10/h2-8,10H2,1H3
InChIKeyBDSCIMAQBKPIJF-UHFFFAOYSA-N
XLogP1.30
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity115

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-aminobutanoate
CID 18614
gamma-Aminobutyric acid ethyl ester
CID 23365
4-Aminobutyrate ethyl hydrochloride
CID 12649661
Ethyl gamma-aminobutyrate hydrochloride
CID 23364
Hexadecyl 4-aminobutanoate
CID 36853
Propan-2-yl 4-aminobutanoate hydrochloride
CID 12381211
Tetradecyl 4-aminobutanoate
CID 46887838
Butyl 4-aminobutanoate
CID 14697327
Cyclohexyl 4-aminobutanoate
CID 3089043
Ethyl 4-aminopentanoate hydrochloride
CID 14220288
(4-Methoxy-4-oxobutyl)azanium
CID 1712100
1-Ethyl-4-aminobutanoate
CID 6993906

Frequently Asked Questions

What is the IUPAC name of Pentyl 4-aminobutanoate?
The IUPAC name of Pentyl 4-aminobutanoate (CID 14697328) is pentyl 4-aminobutanoate.
What is the SMILES notation for Pentyl 4-aminobutanoate?
The canonical SMILES for Pentyl 4-aminobutanoate is CCCCCOC(=O)CCCN.
What is the InChIKey of Pentyl 4-aminobutanoate?
The InChIKey is BDSCIMAQBKPIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-3-4-8-12-9(11)6-5-7-10/h2-8,10H2,1H3.
What are the key properties of Pentyl 4-aminobutanoate?
Pentyl 4-aminobutanoate has a molecular weight of 173.25 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Pentyl 4-aminobutanoate is sourced from PubChem (CID 14697328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).