2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid

C12H13N3O2 — CID 19797542

IUPAC2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid
SMILESNc1ccc(Cc2ncc(CC(=O)O)[nH]2)cc1
InChIInChI=1S/C12H13N3O2/c13-9-3-1-8(2-4-9)5-11-14-7-10(15-11)6-12(16)17/h1-4,7H,5-6,13H2,(H,14,15)(H,16,17)
InChIKeyAKOSCFRPLPMXRI-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.21
Rot. Bonds4

About 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid

2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid (PubChem CID 19797542) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid
PubChem CID19797542
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid
SMILESNc1ccc(Cc2ncc(CC(=O)O)[nH]2)cc1
InChIInChI=1S/C12H13N3O2/c13-9-3-1-8(2-4-9)5-11-14-7-10(15-11)6-12(16)17/h1-4,7H,5-6,13H2,(H,14,15)(H,16,17)
InChIKeyAKOSCFRPLPMXRI-UHFFFAOYSA-N
XLogP1.21
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethoxyphenyl)methyl]-1H-imidazol-5-yl]acetic acid
CID 95466646
3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 82308720
[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate
CID 174760751
2-[2-[(2-methoxy-5-methylphenyl)methyl]-1H-imidazol-5-yl]acetic acid
CID 82301547
2-[2-[(4-chlorophenyl)methyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 53214781
3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 67566320
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62331145
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
2-[2-[(4-tert-butylphenyl)methyl]-1H-imidazol-5-yl]ethanamine
CID 95465188
2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 82300474
2-[2-(4-ethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 82288733
ethyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 142922721

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid (CID 19797542) is 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid is Nc1ccc(Cc2ncc(CC(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid?
The InChIKey is AKOSCFRPLPMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-9-3-1-8(2-4-9)5-11-14-7-10(15-11)6-12(16)17/h1-4,7H,5-6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid?
2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl]acetic acid is sourced from PubChem (CID 19797542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).