2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride

C8H13ClN2O3 — CID 19766310

IUPAC2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCCc1cnc[nH]1
InChIInChI=1S/C8H12N2O3.ClH/c11-8(12)5-13-3-1-2-7-4-9-6-10-7;/h4,6H,1-3,5H2,(H,9,10)(H,11,12);1H
InChIKeyPDZAJWOWCPNACQ-UHFFFAOYSA-N
MW220.66 g/mol
LogP0.87
Rot. Bonds6

About 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride

2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride (PubChem CID 19766310) has the molecular formula C8H13ClN2O3 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
PubChem CID19766310
Molecular FormulaC8H13ClN2O3
Molecular Weight220.66 g/mol
Exact Mass220.06
IUPAC Name2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCCc1cnc[nH]1
InChIInChI=1S/C8H12N2O3.ClH/c11-8(12)5-13-3-1-2-7-4-9-6-10-7;/h4,6H,1-3,5H2,(H,9,10)(H,11,12);1H
InChIKeyPDZAJWOWCPNACQ-UHFFFAOYSA-N
XLogP0.87
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(1H-imidazol-5-yl)propoxy]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

5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
CID 19710619
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
CID 21193622
3-(1H-imidazol-5-yl)propyl piperidine-1-carboxylate
CID 10522002
guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate
CID 174589789
1-(cyclopropylmethyl)-1-[3-(1H-imidazol-5-yl)propoxy]urea
CID 23219024
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
6-(1H-imidazol-5-yl)-3,3-dimethylhexanoic acid
CID 70485343
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride (CID 19766310) is 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride is Cl.O=C(O)COCCCc1cnc[nH]1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride?
The InChIKey is PDZAJWOWCPNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.ClH/c11-8(12)5-13-3-1-2-7-4-9-6-10-7;/h4,6H,1-3,5H2,(H,9,10)(H,11,12);1H.
What are the key properties of 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride?
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride has a molecular weight of 220.66 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride is sourced from PubChem (CID 19766310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).