4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride

C14H17ClN2O2 — CID 12870530

IUPAC4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C14H16N2O2.ClH/c17-14(18)3-1-2-12-4-6-13(7-5-12)10-16-9-8-15-11-16;/h4-9,11H,1-3,10H2,(H,17,18);1H
InChIKeyQXNMHOCELFOYGM-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.76
Rot. Bonds6

About 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride

4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride (PubChem CID 12870530) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride
PubChem CID12870530
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C14H16N2O2.ClH/c17-14(18)3-1-2-12-4-6-13(7-5-12)10-16-9-8-15-11-16;/h4-9,11H,1-3,10H2,(H,17,18);1H
InChIKeyQXNMHOCELFOYGM-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride (CID 12870530) is 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride is Cl.O=C(O)CCCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is QXNMHOCELFOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.ClH/c17-14(18)3-1-2-12-4-6-13(7-5-12)10-16-9-8-15-11-16;/h4-9,11H,1-3,10H2,(H,17,18);1H.
What are the key properties of 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride?
4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 280.76 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(imidazol-1-ylmethyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 12870530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).