2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride

C12H13ClN2O2 — CID 67685024

IUPAC2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1cncn1Cc1ccccc1
InChIInChI=1S/C12H12N2O2.ClH/c15-12(16)6-11-7-13-9-14(11)8-10-4-2-1-3-5-10;/h1-5,7,9H,6,8H2,(H,15,16);1H
InChIKeyRLPVWSYERJWSSI-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.98
Rot. Bonds4

About 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride

2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride (PubChem CID 67685024) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride
PubChem CID67685024
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1cncn1Cc1ccccc1
InChIInChI=1S/C12H12N2O2.ClH/c15-12(16)6-11-7-13-9-14(11)8-10-4-2-1-3-5-10;/h1-5,7,9H,6,8H2,(H,15,16);1H
InChIKeyRLPVWSYERJWSSI-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(1-Benzyl-1H-imidazol-5-yl)-propanoate
CID 14535954
5-Methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
CID 84015978
3-(1-Benzyl-1H-imidazol-5-yl)-1-propanol
CID 45103805
2-(7-Methylimidazo[1,2-a]pyridin-2-yl)acetic acid
CID 326092
3-(2-phenyl-1H-imidazol-1-yl)propanoic acid
CID 644448
Methyl 3-[1-(4-cyanobenzyl)-5-imidazolyl]propionate
CID 18785133
(S)-2-(2-aminoethylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
CID 23730941
3-[1-(4-Fluorobenzyl)-1H-imidazol-5-yl]-1-propanol
CID 44206480
Methyl 3-[1-(4-Fluorobenzyl)-1H-imidazol-5-yl]-propanoate
CID 45103704
1-Benzyl-5-cyclopropylimidazole-2-carboxylic acid
CID 163213909
(1-Benzyl-1H-imidazol-2-yl)acetic acid
CID 23043555
2-(5-phenyl-1H-imidazol-1-yl)acetic acid
CID 69405529

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride (CID 67685024) is 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride is Cl.O=C(O)Cc1cncn1Cc1ccccc1.
What is the InChIKey of 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride?
The InChIKey is RLPVWSYERJWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c15-12(16)6-11-7-13-9-14(11)8-10-4-2-1-3-5-10;/h1-5,7,9H,6,8H2,(H,15,16);1H.
What are the key properties of 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride?
2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimidazol-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 67685024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).