2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid

C14H21N3O4 — CID 103244775

IUPAC2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
SMILESCN(C)CCCCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-16(2)9-4-3-8-15-10-11-6-5-7-12(17(20)21)13(11)14(18)19/h5-7,15H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyWTZDZUOTPHFFEU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.72
Rot. Bonds9

About 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid

2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid (PubChem CID 103244775) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
PubChem CID103244775
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
SMILESCN(C)CCCCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-16(2)9-4-3-8-15-10-11-6-5-7-12(17(20)21)13(11)14(18)19/h5-7,15H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyWTZDZUOTPHFFEU-UHFFFAOYSA-N
XLogP1.72
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.72
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

2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid (CID 103244775) is 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid is CN(C)CCCCNCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid?
The InChIKey is WTZDZUOTPHFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-16(2)9-4-3-8-15-10-11-6-5-7-12(17(20)21)13(11)14(18)19/h5-7,15H,3-4,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid?
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103244775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).