4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide

C12H18N4O3 — CID 83000253

IUPAC4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N(C)CCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-14-12(17)9-4-5-10(11(8-9)16(18)19)15(2)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,17)
InChIKeyJSWHFVUBTZUQEE-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.74
Rot. Bonds6

About 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide

4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide (PubChem CID 83000253) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
PubChem CID83000253
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N(C)CCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-14-12(17)9-4-5-10(11(8-9)16(18)19)15(2)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,17)
InChIKeyJSWHFVUBTZUQEE-UHFFFAOYSA-N
XLogP0.74
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
3-amino-4-[butyl(methyl)amino]-N-methylbenzamide
CID 82989106
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide (CID 83000253) is 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N(C)CCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide?
The InChIKey is JSWHFVUBTZUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-12(17)9-4-5-10(11(8-9)16(18)19)15(2)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,17).
What are the key properties of 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide?
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 83000253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).