3-[(2-amino-2-methylpropoxy)methyl]benzoic acid

C12H17NO3 — CID 82353223

IUPAC3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
SMILESCC(C)(N)COCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,13)8-16-7-9-4-3-5-10(6-9)11(14)15/h3-6H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyRDZAFKQVLPSGLL-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.64
Rot. Bonds5

About 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid

3-[(2-amino-2-methylpropoxy)methyl]benzoic acid (PubChem CID 82353223) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
PubChem CID82353223
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
SMILESCC(C)(N)COCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,13)8-16-7-9-4-3-5-10(6-9)11(14)15/h3-6H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyRDZAFKQVLPSGLL-UHFFFAOYSA-N
XLogP1.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353227
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
2-methyl-1-(2-phenylmethoxyethoxy)propan-2-amine
CID 130536986
3-(phosphonooxymethyl)benzoic acid
CID 67041186
3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
3-(2-methyl-2-phenoxypropyl)benzoic acid
CID 134350540
ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353221
3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
CID 29005819
3-ethylbenzoic acid;propane
CID 177324794
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid (CID 82353223) is 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid is CC(C)(N)COCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid?
The InChIKey is RDZAFKQVLPSGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,13)8-16-7-9-4-3-5-10(6-9)11(14)15/h3-6H,7-8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid?
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylpropoxy)methyl]benzoic acid is sourced from PubChem (CID 82353223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).