4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid

C17H23N3O3 — CID 122034999

IUPAC4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
SMILESCn1ccnc1C(NCc1ccc(C(=O)O)cc1)C(C)(C)CO
InChIInChI=1S/C17H23N3O3/c1-17(2,11-21)14(15-18-8-9-20(15)3)19-10-12-4-6-13(7-5-12)16(22)23/h4-9,14,19,21H,10-11H2,1-3H3,(H,22,23)
InChIKeyACNVBVXFEOCZBX-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.97
Rot. Bonds7

About 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid

4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid (PubChem CID 122034999) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
PubChem CID122034999
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
SMILESCn1ccnc1C(NCc1ccc(C(=O)O)cc1)C(C)(C)CO
InChIInChI=1S/C17H23N3O3/c1-17(2,11-21)14(15-18-8-9-20(15)3)19-10-12-4-6-13(7-5-12)16(22)23/h4-9,14,19,21H,10-11H2,1-3H3,(H,22,23)
InChIKeyACNVBVXFEOCZBX-UHFFFAOYSA-N
XLogP1.97
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
CID 122034998
4-[fluoro-(1-methylimidazol-2-yl)methyl]benzoic acid
CID 83853828
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 122016621
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
(1R)-N-[(4-methoxyphenyl)methyl]-1-(1-methylimidazol-2-yl)ethanamine
CID 95359172
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
2-methyl-3-[1-(1-methylimidazol-2-yl)ethylamino]propane-1,2-diol
CID 66169614
2-methyl-1-(1-methylimidazol-2-yl)-2-phenyl-N-propylpropan-1-amine
CID 63975390
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
CID 117096768
4-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]benzoic acid
CID 104729300

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid (CID 122034999) is 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid is Cn1ccnc1C(NCc1ccc(C(=O)O)cc1)C(C)(C)CO.
What is the InChIKey of 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
The InChIKey is ACNVBVXFEOCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,11-21)14(15-18-8-9-20(15)3)19-10-12-4-6-13(7-5-12)16(22)23/h4-9,14,19,21H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).