4-(methylamino)butanoic acid;hydrochloride

C5H12ClNO2 — CID 12626654

IUPAC4-(methylamino)butanoic acid;hydrochloride
SMILESCNCCCC(=O)O.Cl
InChIInChI=1S/C5H11NO2.ClH/c1-6-4-2-3-5(7)8;/h6H,2-4H2,1H3,(H,7,8);1H
InChIKeyJMLHQRQZCMCQNJ-UHFFFAOYSA-N
MW153.61 g/mol
LogP0.49
Rot. Bonds4

About 4-(methylamino)butanoic acid;hydrochloride

4-(methylamino)butanoic acid;hydrochloride (PubChem CID 12626654) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is 4-(methylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(methylamino)butanoic acid;hydrochloride
PubChem CID12626654
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Name4-(methylamino)butanoic acid;hydrochloride
SMILESCNCCCC(=O)O.Cl
InChIInChI=1S/C5H11NO2.ClH/c1-6-4-2-3-5(7)8;/h6H,2-4H2,1H3,(H,7,8);1H
InChIKeyJMLHQRQZCMCQNJ-UHFFFAOYSA-N
XLogP0.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 50.49
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 4-(methylamino)butanoic acid;hydrochloride?
The IUPAC name of 4-(methylamino)butanoic acid;hydrochloride (CID 12626654) is 4-(methylamino)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(methylamino)butanoic acid;hydrochloride?
The canonical SMILES for 4-(methylamino)butanoic acid;hydrochloride is CNCCCC(=O)O.Cl.
What is the InChIKey of 4-(methylamino)butanoic acid;hydrochloride?
The InChIKey is JMLHQRQZCMCQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.ClH/c1-6-4-2-3-5(7)8;/h6H,2-4H2,1H3,(H,7,8);1H.
What are the key properties of 4-(methylamino)butanoic acid;hydrochloride?
4-(methylamino)butanoic acid;hydrochloride has a molecular weight of 153.61 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 12626654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).