3-[3-(methylamino)propylamino]-4-nitrobenzoic acid

C11H15N3O4 — CID 82784229

IUPAC3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
SMILESCNCCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-12-5-2-6-13-9-7-8(11(15)16)3-4-10(9)14(17)18/h3-4,7,12-13H,2,5-6H2,1H3,(H,15,16)
InChIKeyYJBIUMWBEIRQEP-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.31
Rot. Bonds7

About 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid

3-[3-(methylamino)propylamino]-4-nitrobenzoic acid (PubChem CID 82784229) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
PubChem CID82784229
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
SMILESCNCCCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-12-5-2-6-13-9-7-8(11(15)16)3-4-10(9)14(17)18/h3-4,7,12-13H,2,5-6H2,1H3,(H,15,16)
InChIKeyYJBIUMWBEIRQEP-UHFFFAOYSA-N
XLogP1.31
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
CID 113342332
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid (CID 82784229) is 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid is CNCCCNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid?
The InChIKey is YJBIUMWBEIRQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-12-5-2-6-13-9-7-8(11(15)16)3-4-10(9)14(17)18/h3-4,7,12-13H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid?
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).