3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid

C18H21N3O4 — CID 113342332

IUPAC3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
SMILESCN(CCCNc1cc(C(=O)O)ccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-20(13-14-6-3-2-4-7-14)11-5-10-19-16-12-15(18(22)23)8-9-17(16)21(24)25/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,22,23)
InChIKeyVKZMQZBULGIRBU-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.23
Rot. Bonds9

About 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid

3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid (PubChem CID 113342332) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
PubChem CID113342332
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
SMILESCN(CCCNc1cc(C(=O)O)ccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-20(13-14-6-3-2-4-7-14)11-5-10-19-16-12-15(18(22)23)8-9-17(16)21(24)25/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,22,23)
InChIKeyVKZMQZBULGIRBU-UHFFFAOYSA-N
XLogP3.23
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
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

3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 113258955
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
CID 106148823
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid (CID 113342332) is 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid is CN(CCCNc1cc(C(=O)O)ccc1[N+](=O)[O-])Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid?
The InChIKey is VKZMQZBULGIRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20(13-14-6-3-2-4-7-14)11-5-10-19-16-12-15(18(22)23)8-9-17(16)21(24)25/h2-4,6-9,12,19H,5,10-11,13H2,1H3,(H,22,23).
What are the key properties of 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid?
3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 113342332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).