4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid

C18H21NO3 — CID 122033305

IUPAC4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
SMILESCc1ccccc1CC(CO)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)10-17(12-20)19-11-14-6-8-15(9-7-14)18(21)22/h2-9,17,19-20H,10-12H2,1H3,(H,21,22)
InChIKeyZJXSJWICCCXBBS-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.39
Rot. Bonds7

About 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid

4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid (PubChem CID 122033305) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
PubChem CID122033305
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
SMILESCc1ccccc1CC(CO)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)10-17(12-20)19-11-14-6-8-15(9-7-14)18(21)22/h2-9,17,19-20H,10-12H2,1H3,(H,21,22)
InChIKeyZJXSJWICCCXBBS-UHFFFAOYSA-N
XLogP2.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102610215
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
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4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
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4-[(pentan-3-ylamino)methyl]benzoic acid
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4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
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4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
(2S)-2-[(5-fluoro-2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610067
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
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4-[[[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]amino]methyl]benzoic acid
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2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
CID 122036161

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid (CID 122033305) is 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid is Cc1ccccc1CC(CO)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid?
The InChIKey is ZJXSJWICCCXBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-4-2-3-5-16(13)10-17(12-20)19-11-14-6-8-15(9-7-14)18(21)22/h2-9,17,19-20H,10-12H2,1H3,(H,21,22).
What are the key properties of 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid?
4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).