4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride

C13H15ClN2O2 — CID 12870525

IUPAC4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CCCn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h3-7,9-10H,1-2,8H2,(H,16,17);1H
InChIKeyUDRAFWXLNRZRLS-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.64
Rot. Bonds5

About 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride

4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride (PubChem CID 12870525) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride
PubChem CID12870525
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CCCn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h3-7,9-10H,1-2,8H2,(H,16,17);1H
InChIKeyUDRAFWXLNRZRLS-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Rolafagrel
CID 56009
2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)-, hydrochloride (1:1)
CID 175775
4-(1H-imidazol-2-yl)benzoic Acid
CID 1475901
4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952957
4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
Nafagrel
CID 65851
4-(1H-imidazol-1-ylmethyl)benzoic acid
CID 10330479
3-[4-(Imidazol-1-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12870500
8-Imidazol-1-yl-2-phenyloctanoic acid;hydrochloride
CID 12870538
6-Imidazol-1-ylmethyl-naphthalene-2-carboxylic acid
CID 13663104
1-(2-imidazol-1-ylethyl)-2,3-dihydro-1H-indene-4-carboxylic acid;hydrochloride
CID 45259630
4'-(1H-Imidazol-1-yl)-[1,1'-biphenyl]-4-carboxylic acid
CID 118978745

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride (CID 12870525) is 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CCCn2ccnc2)cc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride?
The InChIKey is UDRAFWXLNRZRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c16-13(17)12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h3-7,9-10H,1-2,8H2,(H,16,17);1H.
What are the key properties of 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride?
4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropyl)benzoic acid;hydrochloride is sourced from PubChem (CID 12870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).