4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid

C9H14ClN3O2 — CID 43473339

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid
SMILESCn1c(Cl)cnc1CNCCCC(=O)O
InChIInChI=1S/C9H14ClN3O2/c1-13-7(10)5-12-8(13)6-11-4-2-3-9(14)15/h5,11H,2-4,6H2,1H3,(H,14,15)
InChIKeyVHJHLEYVHPESOM-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.03
Rot. Bonds6

About 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid

4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid (PubChem CID 43473339) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid
PubChem CID43473339
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid
SMILESCn1c(Cl)cnc1CNCCCC(=O)O
InChIInChI=1S/C9H14ClN3O2/c1-13-7(10)5-12-8(13)6-11-4-2-3-9(14)15/h5,11H,2-4,6H2,1H3,(H,14,15)
InChIKeyVHJHLEYVHPESOM-UHFFFAOYSA-N
XLogP1.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid (CID 43473339) is 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid is Cn1c(Cl)cnc1CNCCCC(=O)O.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid?
The InChIKey is VHJHLEYVHPESOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13-7(10)5-12-8(13)6-11-4-2-3-9(14)15/h5,11H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid?
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid has a molecular weight of 231.68 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).