2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid

C14H17N3O2 — CID 82560223

IUPAC2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
SMILESCN(C)c1ccc(Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-16(2)12-5-3-11(4-6-12)9-13-15-7-8-17(13)10-14(18)19/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyMJQVJVHBZKLFIU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.62
Rot. Bonds5

About 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid

2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid (PubChem CID 82560223) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
PubChem CID82560223
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
SMILESCN(C)c1ccc(Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-16(2)12-5-3-11(4-6-12)9-13-15-7-8-17(13)10-14(18)19/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyMJQVJVHBZKLFIU-UHFFFAOYSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]-N-methylacetamide
CID 82558377
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560231
2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560293
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetic acid
CID 82560133
2-[2-[(2-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560014
2-[2-[(2-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558769
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
CID 82559935
carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium
CID 46236130
1-[2-[(dimethylamino)methyl]imidazol-1-yl]propan-2-one
CID 138526725
2-[2-[[2-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560307
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid (CID 82560223) is 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid is CN(C)c1ccc(Cc2nccn2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid?
The InChIKey is MJQVJVHBZKLFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(2)12-5-3-11(4-6-12)9-13-15-7-8-17(13)10-14(18)19/h3-8H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid?
2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 82560223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).