3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride

C13H15Cl2N3O2 — CID 67780041

IUPAC3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C=Cc1ccccc1NCc1cnc[nH]1
InChIInChI=1S/C13H13N3O2.2ClH/c17-13(18)6-5-10-3-1-2-4-12(10)15-8-11-7-14-9-16-11;;/h1-7,9,15H,8H2,(H,14,16)(H,17,18);2*1H
InChIKeyXJXFZXICGXYEKU-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.96
Rot. Bonds5

About 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride

3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride (PubChem CID 67780041) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride
PubChem CID67780041
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C=Cc1ccccc1NCc1cnc[nH]1
InChIInChI=1S/C13H13N3O2.2ClH/c17-13(18)6-5-10-3-1-2-4-12(10)15-8-11-7-14-9-16-11;;/h1-7,9,15H,8H2,(H,14,16)(H,17,18);2*1H
InChIKeyXJXFZXICGXYEKU-UHFFFAOYSA-N
XLogP2.96
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075664
2-[(dimethylamino)methyl]-N-(1H-imidazol-5-ylmethyl)aniline
CID 62762471
N-(1H-imidazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 62762264
2,3-difluoro-4-(1H-imidazol-5-ylmethylamino)benzoic acid
CID 79840872
N-[3-(1H-imidazol-5-ylmethylamino)-2-methylphenyl]propanamide
CID 55109216
N-(1H-imidazol-5-ylmethyl)-2,3-dimethylaniline
CID 13178310
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
CID 142952624
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77075340
3-(2-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 77022306
2-chloro-N-(1H-imidazol-5-ylmethyl)pyridin-3-amine
CID 59728068
2,6-diethyl-N-(1H-imidazol-5-ylmethyl)aniline
CID 13178302

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride?
The IUPAC name of 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride (CID 67780041) is 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride is Cl.Cl.O=C(O)C=Cc1ccccc1NCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is XJXFZXICGXYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.2ClH/c17-13(18)6-5-10-3-1-2-4-12(10)15-8-11-7-14-9-16-11;;/h1-7,9,15H,8H2,(H,14,16)(H,17,18);2*1H.
What are the key properties of 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride?
3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 316.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 67780041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).