3-[ethyl(prop-2-enyl)amino]butanoic acid

C9H17NO2 — CID 62826925

IUPAC3-[ethyl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(CC)C(C)CC(=O)O
InChIInChI=1S/C9H17NO2/c1-4-6-10(5-2)8(3)7-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyJXIDVYBZTNQVHI-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds6

About 3-[ethyl(prop-2-enyl)amino]butanoic acid

3-[ethyl(prop-2-enyl)amino]butanoic acid (PubChem CID 62826925) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[ethyl(prop-2-enyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(prop-2-enyl)amino]butanoic acid
PubChem CID62826925
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[ethyl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(CC)C(C)CC(=O)O
InChIInChI=1S/C9H17NO2/c1-4-6-10(5-2)8(3)7-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyJXIDVYBZTNQVHI-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-enyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(prop-2-enyl)amino]butanoic acid (CID 62826925) is 3-[ethyl(prop-2-enyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(prop-2-enyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(prop-2-enyl)amino]butanoic acid is C=CCN(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(prop-2-enyl)amino]butanoic acid?
The InChIKey is JXIDVYBZTNQVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10(5-2)8(3)7-9(11)12/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 3-[ethyl(prop-2-enyl)amino]butanoic acid?
3-[ethyl(prop-2-enyl)amino]butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-enyl)amino]butanoic acid is sourced from PubChem (CID 62826925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).