ethane;4-(methylamino)butanoic acid

C9H23NO2 — CID 142583477

IUPACethane;4-(methylamino)butanoic acid
SMILESCC.CC.CNCCCC(=O)O
InChIInChI=1S/C5H11NO2.2C2H6/c1-6-4-2-3-5(7)8;2*1-2/h6H,2-4H2,1H3,(H,7,8);2*1-2H3
InChIKeyJNKJHSVNGAMGIK-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.12
Rot. Bonds4

About ethane;4-(methylamino)butanoic acid

ethane;4-(methylamino)butanoic acid (PubChem CID 142583477) has the molecular formula C9H23NO2 and a molecular weight of 177.29 g/mol. Its IUPAC name is ethane;4-(methylamino)butanoic acid.

Molecular Properties

Compound Nameethane;4-(methylamino)butanoic acid
PubChem CID142583477
Molecular FormulaC9H23NO2
Molecular Weight177.29 g/mol
Exact Mass177.17
IUPAC Nameethane;4-(methylamino)butanoic acid
SMILESCC.CC.CNCCCC(=O)O
InChIInChI=1S/C5H11NO2.2C2H6/c1-6-4-2-3-5(7)8;2*1-2/h6H,2-4H2,1H3,(H,7,8);2*1-2H3
InChIKeyJNKJHSVNGAMGIK-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)butanoic acid?
The IUPAC name of ethane;4-(methylamino)butanoic acid (CID 142583477) is ethane;4-(methylamino)butanoic acid.
What is the SMILES notation for ethane;4-(methylamino)butanoic acid?
The canonical SMILES for ethane;4-(methylamino)butanoic acid is CC.CC.CNCCCC(=O)O.
What is the InChIKey of ethane;4-(methylamino)butanoic acid?
The InChIKey is JNKJHSVNGAMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.2C2H6/c1-6-4-2-3-5(7)8;2*1-2/h6H,2-4H2,1H3,(H,7,8);2*1-2H3.
What are the key properties of ethane;4-(methylamino)butanoic acid?
ethane;4-(methylamino)butanoic acid has a molecular weight of 177.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)butanoic acid is sourced from PubChem (CID 142583477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).