3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid

C11H13N3O2 — CID 115031293

IUPAC3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid
SMILESCN1CCN=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13N3O2/c1-14-6-5-12-11(14)13-9-4-2-3-8(7-9)10(15)16/h2-4,7H,5-6H2,1H3,(H,12,13)(H,15,16)
InChIKeyPNRAMHBDQOMNPK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.10
Rot. Bonds2

About 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid

3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid (PubChem CID 115031293) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid
PubChem CID115031293
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid
SMILESCN1CCN=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13N3O2/c1-14-6-5-12-11(14)13-9-4-2-3-8(7-9)10(15)16/h2-4,7H,5-6H2,1H3,(H,12,13)(H,15,16)
InChIKeyPNRAMHBDQOMNPK-UHFFFAOYSA-N
XLogP1.10
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63151983
N-(1-methyl-4,5-dihydroimidazol-2-yl)pyridin-3-amine
CID 11030350
3-(4-acetylanilino)benzoic acid
CID 11184397
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
ethane;3-hydrazinylbenzoic acid
CID 142968377
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767987
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid (CID 115031293) is 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid is CN1CCN=C1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid?
The InChIKey is PNRAMHBDQOMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-14-6-5-12-11(14)13-9-4-2-3-8(7-9)10(15)16/h2-4,7H,5-6H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid?
3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 115031293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).