3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride

C13H15ClN2O2 — CID 12870500

IUPAC3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-4,7-8,10H,5-6,9H2,(H,16,17);1H
InChIKeyTUIYRXDIKMRWAJ-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.37
Rot. Bonds5

About 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride

3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 12870500) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride
PubChem CID12870500
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-4,7-8,10H,5-6,9H2,(H,16,17);1H
InChIKeyTUIYRXDIKMRWAJ-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride (CID 12870500) is 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is TUIYRXDIKMRWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-4,7-8,10H,5-6,9H2,(H,16,17);1H.
What are the key properties of 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride?
3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 12870500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).