2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid

C11H15NO3 — CID 103238312

IUPAC2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
SMILESCC(CO)NCc1ccccc1C(=O)O
InChIInChI=1S/C11H15NO3/c1-8(7-13)12-6-9-4-2-3-5-10(9)11(14)15/h2-5,8,12-13H,6-7H2,1H3,(H,14,15)
InChIKeyNAJWJMORKOXXEJ-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.86
Rot. Bonds5

About 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid

2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid (PubChem CID 103238312) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
PubChem CID103238312
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
SMILESCC(CO)NCc1ccccc1C(=O)O
InChIInChI=1S/C11H15NO3/c1-8(7-13)12-6-9-4-2-3-5-10(9)11(14)15/h2-5,8,12-13H,6-7H2,1H3,(H,14,15)
InChIKeyNAJWJMORKOXXEJ-UHFFFAOYSA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
CID 88622660
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114210889
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
2-[(2-aminophenyl)methylamino]propan-1-ol
CID 66386252
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
2-(naphthalen-1-ylmethylamino)propan-1-ol
CID 43499773
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid (CID 103238312) is 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid is CC(CO)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid?
The InChIKey is NAJWJMORKOXXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(7-13)12-6-9-4-2-3-5-10(9)11(14)15/h2-5,8,12-13H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid?
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103238312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).