2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride

C13H15ClN2O2 — CID 12870435

IUPAC2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ccc(CCn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)9-12-3-1-11(2-4-12)5-7-15-8-6-14-10-15;/h1-4,6,8,10H,5,7,9H2,(H,16,17);1H
InChIKeyLCPPVBPWTRTJHP-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride

2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride (PubChem CID 12870435) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride
PubChem CID12870435
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ccc(CCn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2.ClH/c16-13(17)9-12-3-1-11(2-4-12)5-7-15-8-6-14-10-15;/h1-4,6,8,10H,5,7,9H2,(H,16,17);1H
InChIKeyLCPPVBPWTRTJHP-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride (CID 12870435) is 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride is Cl.O=C(O)Cc1ccc(CCn2ccnc2)cc1.
What is the InChIKey of 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride?
The InChIKey is LCPPVBPWTRTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c16-13(17)9-12-3-1-11(2-4-12)5-7-15-8-6-14-10-15;/h1-4,6,8,10H,5,7,9H2,(H,16,17);1H.
What are the key properties of 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride?
2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-imidazol-1-ylethyl)phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 12870435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).