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

C13H18N2O4 — CID 82783946

IUPAC3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
SMILESCCC(C)CN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-9(2)8-14(3)12-7-10(13(16)17)5-6-11(12)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyBCDWZJIYRSONEL-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.78
Rot. Bonds6

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

3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid (PubChem CID 82783946) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
PubChem CID82783946
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
SMILESCCC(C)CN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-9(2)8-14(3)12-7-10(13(16)17)5-6-11(12)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyBCDWZJIYRSONEL-UHFFFAOYSA-N
XLogP2.78
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
CID 79479954
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid (CID 82783946) is 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid is CCC(C)CN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid?
The InChIKey is BCDWZJIYRSONEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-9(2)8-14(3)12-7-10(13(16)17)5-6-11(12)15(18)19/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid?
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82783946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).