3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid

C13H19NO3 — CID 103256513

IUPAC3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(CO)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(2)12(8-15)14-7-10-4-3-5-11(6-10)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyVHLTZBBWZRGDQX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.49
Rot. Bonds6

About 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid

3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid (PubChem CID 103256513) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
PubChem CID103256513
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(CO)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(2)12(8-15)14-7-10-4-3-5-11(6-10)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyVHLTZBBWZRGDQX-UHFFFAOYSA-N
XLogP1.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
CID 122032989

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid (CID 103256513) is 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid is CC(C)C(CO)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is VHLTZBBWZRGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)12(8-15)14-7-10-4-3-5-11(6-10)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid?
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 103256513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).