4-[butyl(ethyl)amino]-2-nitrobenzoic acid

C13H18N2O4 — CID 113419608

IUPAC4-[butyl(ethyl)amino]-2-nitrobenzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-3-5-8-14(4-2)10-6-7-11(13(16)17)12(9-10)15(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyAUXXWWAFFPWSOQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.92
Rot. Bonds7

About 4-[butyl(ethyl)amino]-2-nitrobenzoic acid

4-[butyl(ethyl)amino]-2-nitrobenzoic acid (PubChem CID 113419608) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-2-nitrobenzoic acid
PubChem CID113419608
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[butyl(ethyl)amino]-2-nitrobenzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-3-5-8-14(4-2)10-6-7-11(13(16)17)12(9-10)15(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyAUXXWWAFFPWSOQ-UHFFFAOYSA-N
XLogP2.92
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.92
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

4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-2-nitrobenzoic acid (CID 113419608) is 4-[butyl(ethyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-2-nitrobenzoic acid is CCCCN(CC)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[butyl(ethyl)amino]-2-nitrobenzoic acid?
The InChIKey is AUXXWWAFFPWSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-5-8-14(4-2)10-6-7-11(13(16)17)12(9-10)15(18)19/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[butyl(ethyl)amino]-2-nitrobenzoic acid?
4-[butyl(ethyl)amino]-2-nitrobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113419608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).