3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid

C13H20N2O2 — CID 60989618

IUPAC3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
SMILESCCC(C)CN(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O2/c1-4-9(2)8-15(3)12-6-5-10(13(16)17)7-11(12)14/h5-7,9H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyRIGIEXZTELDNKL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds5

About 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid

3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid (PubChem CID 60989618) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
PubChem CID60989618
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
SMILESCCC(C)CN(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O2/c1-4-9(2)8-15(3)12-6-5-10(13(16)17)7-11(12)14/h5-7,9H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyRIGIEXZTELDNKL-UHFFFAOYSA-N
XLogP2.45
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
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

3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
2-[methyl(2-methylbutyl)amino]-5-sulfamoylbenzoic acid
CID 43296175
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid (CID 60989618) is 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid is CCC(C)CN(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid?
The InChIKey is RIGIEXZTELDNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-9(2)8-15(3)12-6-5-10(13(16)17)7-11(12)14/h5-7,9H,4,8,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid?
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 60989618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).