butyl 4-aminobutanoate

C8H17NO2 — CID 14697327

IUPACbutyl 4-aminobutanoate
SMILESCCCCOC(=O)CCCN
InChIInChI=1S/C8H17NO2/c1-2-3-7-11-8(10)5-4-6-9/h2-7,9H2,1H3
InChIKeyYTMCEWHSHANFEP-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.07
Rot. Bonds6

About butyl 4-aminobutanoate

butyl 4-aminobutanoate (PubChem CID 14697327) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is butyl 4-aminobutanoate.

Molecular Properties

Compound Namebutyl 4-aminobutanoate
PubChem CID14697327
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namebutyl 4-aminobutanoate
SMILESCCCCOC(=O)CCCN
InChIInChI=1S/C8H17NO2/c1-2-3-7-11-8(10)5-4-6-9/h2-7,9H2,1H3
InChIKeyYTMCEWHSHANFEP-UHFFFAOYSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.07
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-Methoxy-4-oxobutan-1-aminium chloride
CID 25623
4-Aminobutyrate ethyl hydrochloride
CID 12649661
Ethyl gamma-aminobutyrate hydrochloride
CID 23364
4-Aminobutyric acid methyl ester hydrochloride
CID 2756383
Tert-butyl 4-aminobutanoate
CID 7020335
Propan-2-yl 4-aminobutanoate hydrochloride
CID 12381211
Tert-butyl 4-aminobutanoate hydrochloride
CID 24750478
Ethyl 4-amino-3-methylbutanoate hydrochloride
CID 71757460
(4-Methoxy-4-oxobutyl)azanium
CID 1712100
1-Ethyl-4-aminobutanoate
CID 6993906

Frequently Asked Questions

What is the IUPAC name of butyl 4-aminobutanoate?
The IUPAC name of butyl 4-aminobutanoate (CID 14697327) is butyl 4-aminobutanoate.
What is the SMILES notation for butyl 4-aminobutanoate?
The canonical SMILES for butyl 4-aminobutanoate is CCCCOC(=O)CCCN.
What is the InChIKey of butyl 4-aminobutanoate?
The InChIKey is YTMCEWHSHANFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-2-3-7-11-8(10)5-4-6-9/h2-7,9H2,1H3.
What are the key properties of butyl 4-aminobutanoate?
butyl 4-aminobutanoate has a molecular weight of 159.23 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-aminobutanoate is sourced from PubChem (CID 14697327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).