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

C12H18N2O2 — CID 112578036

IUPAC3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
SMILESCCC(C)N(C)c1c(N)cccc1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-4-8(2)14(3)11-9(12(15)16)6-5-7-10(11)13/h5-8H,4,13H2,1-3H3,(H,15,16)
InChIKeyNFYOHBWVXCLSBY-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.20
Rot. Bonds4

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

3-amino-2-[butan-2-yl(methyl)amino]benzoic acid (PubChem CID 112578036) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
PubChem CID112578036
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
SMILESCCC(C)N(C)c1c(N)cccc1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-4-8(2)14(3)11-9(12(15)16)6-5-7-10(11)13/h5-8H,4,13H2,1-3H3,(H,15,16)
InChIKeyNFYOHBWVXCLSBY-UHFFFAOYSA-N
XLogP2.20
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.20
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

2-[butan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 62649994
3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 112578604
3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid
CID 115935277
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 107112082
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
CID 115934268
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid (CID 112578036) is 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid is CCC(C)N(C)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid?
The InChIKey is NFYOHBWVXCLSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-8(2)14(3)11-9(12(15)16)6-5-7-10(11)13/h5-8H,4,13H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid?
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[butan-2-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 112578036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).