4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride

C12H18ClNO3 — CID 17157155

IUPAC4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCC(C)(CO)NCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-12(2,8-14)13-7-9-3-5-10(6-4-9)11(15)16;/h3-6,13-14H,7-8H2,1-2H3,(H,15,16);1H
InChIKeyVEIAKQWVDCLJRV-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.67
Rot. Bonds5

About 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride

4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 17157155) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
PubChem CID17157155
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
SMILESCC(C)(CO)NCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-12(2,8-14)13-7-9-3-5-10(6-4-9)11(15)16;/h3-6,13-14H,7-8H2,1-2H3,(H,15,16);1H
InChIKeyVEIAKQWVDCLJRV-UHFFFAOYSA-N
XLogP1.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
CID 122033290
2-[(4-methoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 6458035
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449
4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
CID 122033069
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
benzoic acid;2-methyl-2-(propylamino)propan-1-ol
CID 23615826
4-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-N-methylbenzamide
CID 111469022
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride (CID 17157155) is 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride is CC(C)(CO)NCc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is VEIAKQWVDCLJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-12(2,8-14)13-7-9-3-5-10(6-4-9)11(15)16;/h3-6,13-14H,7-8H2,1-2H3,(H,15,16);1H.
What are the key properties of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride?
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17157155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).