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

C12H13N3O2 — CID 82558769

IUPAC2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid
SMILESNc1ccccc1Cc1nccn1CC(=O)O
InChIInChI=1S/C12H13N3O2/c13-10-4-2-1-3-9(10)7-11-14-5-6-15(11)8-12(16)17/h1-6H,7-8,13H2,(H,16,17)
InChIKeyBPNZSAHRJHWJKK-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.14
Rot. Bonds4

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

2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid (PubChem CID 82558769) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid
PubChem CID82558769
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid
SMILESNc1ccccc1Cc1nccn1CC(=O)O
InChIInChI=1S/C12H13N3O2/c13-10-4-2-1-3-9(10)7-11-14-5-6-15(11)8-12(16)17/h1-6H,7-8,13H2,(H,16,17)
InChIKeyBPNZSAHRJHWJKK-UHFFFAOYSA-N
XLogP1.14
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560014
2-[2-[[2-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560307
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetic acid
CID 82560133
2-[[1-[3-(dimethylamino)propyl]imidazol-2-yl]methyl]aniline
CID 82558780
2-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558825
2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560293
2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560223
2-(2-phenylimidazol-1-yl)acetic acid
CID 3145945
N-methyl-2-[2-[(2-methylsulfonylphenyl)methyl]imidazol-1-yl]acetamide
CID 82558127
2-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]aniline
CID 82557902
2-[(1-cyclopentylimidazol-2-yl)methyl]aniline
CID 82558770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid (CID 82558769) is 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid is Nc1ccccc1Cc1nccn1CC(=O)O.
What is the InChIKey of 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid?
The InChIKey is BPNZSAHRJHWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-10-4-2-1-3-9(10)7-11-14-5-6-15(11)8-12(16)17/h1-6H,7-8,13H2,(H,16,17).
What are the key properties of 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid?
2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid has a molecular weight of 231.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 82558769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).