3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid

C14H22N2O2 — CID 112578604

IUPAC3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
SMILESCC(N(C)c1c(N)cccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N2O2/c1-9(14(2,3)4)16(5)12-10(13(17)18)7-6-8-11(12)15/h6-9H,15H2,1-5H3,(H,17,18)
InChIKeyVFMIZDUNAHPKGE-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid

3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid (PubChem CID 112578604) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
PubChem CID112578604
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
SMILESCC(N(C)c1c(N)cccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N2O2/c1-9(14(2,3)4)16(5)12-10(13(17)18)7-6-8-11(12)15/h6-9H,15H2,1-5H3,(H,17,18)
InChIKeyVFMIZDUNAHPKGE-UHFFFAOYSA-N
XLogP2.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid
CID 115935277
2-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzamide
CID 115545560
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
3-amino-2-(4-methoxy-N-methylanilino)benzoic acid
CID 115934754
3-amino-2-(3-fluoro-N-methylanilino)benzoic acid
CID 112578745
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
CID 115934268
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
3-amino-2-ethylbenzoic acid
CID 18185344

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid (CID 112578604) is 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid is CC(N(C)c1c(N)cccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
The InChIKey is VFMIZDUNAHPKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9(14(2,3)4)16(5)12-10(13(17)18)7-6-8-11(12)15/h6-9H,15H2,1-5H3,(H,17,18).
What are the key properties of 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid?
3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 112578604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).