3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid

C15H23NO3 — CID 122029332

IUPAC3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)C(CO)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-15(2,3)13(10-17)16(4)9-11-6-5-7-12(8-11)14(18)19/h5-8,13,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyYZGGEZZZJRSWCA-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.22
Rot. Bonds5

About 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid

3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid (PubChem CID 122029332) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid
PubChem CID122029332
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)C(CO)C(C)(C)C
InChIInChI=1S/C15H23NO3/c1-15(2,3)13(10-17)16(4)9-11-6-5-7-12(8-11)14(18)19/h5-8,13,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyYZGGEZZZJRSWCA-UHFFFAOYSA-N
XLogP2.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103256513
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid
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3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid
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3-[(4-bromo-N-methylanilino)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid (CID 122029332) is 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1)C(CO)C(C)(C)C.
What is the InChIKey of 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid?
The InChIKey is YZGGEZZZJRSWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)13(10-17)16(4)9-11-6-5-7-12(8-11)14(18)19/h5-8,13,17H,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid?
3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122029332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).