4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide

C14H20N4O3 — CID 116653007

IUPAC4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
SMILESCN(Cc1ccc(C(N)=O)cc1[N+](=O)[O-])C(CN)C1CC1
InChIInChI=1S/C14H20N4O3/c1-17(13(7-15)9-2-3-9)8-11-5-4-10(14(16)19)6-12(11)18(20)21/h4-6,9,13H,2-3,7-8,15H2,1H3,(H2,16,19)
InChIKeyDXQGHBSNEMOOBK-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.86
Rot. Bonds7

About 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide

4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide (PubChem CID 116653007) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
PubChem CID116653007
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
SMILESCN(Cc1ccc(C(N)=O)cc1[N+](=O)[O-])C(CN)C1CC1
InChIInChI=1S/C14H20N4O3/c1-17(13(7-15)9-2-3-9)8-11-5-4-10(14(16)19)6-12(11)18(20)21/h4-6,9,13H,2-3,7-8,15H2,1H3,(H2,16,19)
InChIKeyDXQGHBSNEMOOBK-UHFFFAOYSA-N
XLogP0.86
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.86
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'}

Analyze 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 98775401
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[methyl-[(1R,3S)-3-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 95903151
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide
CID 42957847
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide (CID 116653007) is 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide is CN(Cc1ccc(C(N)=O)cc1[N+](=O)[O-])C(CN)C1CC1.
What is the InChIKey of 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide?
The InChIKey is DXQGHBSNEMOOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17(13(7-15)9-2-3-9)8-11-5-4-10(14(16)19)6-12(11)18(20)21/h4-6,9,13H,2-3,7-8,15H2,1H3,(H2,16,19).
What are the key properties of 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide?
4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 116653007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).