3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid

C14H21NO3 — CID 106350971

IUPAC3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
SMILESCC(C)C(CCO)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10(2)13(6-7-16)15-9-11-4-3-5-12(8-11)14(17)18/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyFUUCEVJITNHEKN-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds7

About 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid

3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid (PubChem CID 106350971) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
PubChem CID106350971
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
SMILESCC(C)C(CCO)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-10(2)13(6-7-16)15-9-11-4-3-5-12(8-11)14(17)18/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyFUUCEVJITNHEKN-UHFFFAOYSA-N
XLogP1.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
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3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
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3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[(3-ethoxyphenyl)methylamino]-4-methylpentan-1-ol
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3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
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3-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzamide
CID 61479913
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzamide
CID 103700904
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
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3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid (CID 106350971) is 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid is CC(C)C(CCO)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is FUUCEVJITNHEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)13(6-7-16)15-9-11-4-3-5-12(8-11)14(17)18/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid?
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106350971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).