3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide

C12H18N4O3 — CID 82988408

IUPAC3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)(C)CN)c1
InChIInChI=1S/C12H18N4O3/c1-12(2,7-13)15-9-6-8(11(17)14-3)4-5-10(9)16(18)19/h4-6,15H,7,13H2,1-3H3,(H,14,17)
InChIKeyHLEBYZMKZXQINH-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.10
Rot. Bonds5

About 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide

3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide (PubChem CID 82988408) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
PubChem CID82988408
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)(C)CN)c1
InChIInChI=1S/C12H18N4O3/c1-12(2,7-13)15-9-6-8(11(17)14-3)4-5-10(9)16(18)19/h4-6,15H,7,13H2,1-3H3,(H,14,17)
InChIKeyHLEBYZMKZXQINH-UHFFFAOYSA-N
XLogP1.10
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
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

N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide (CID 82988408) is 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NC(C)(C)CN)c1.
What is the InChIKey of 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide?
The InChIKey is HLEBYZMKZXQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,7-13)15-9-6-8(11(17)14-3)4-5-10(9)16(18)19/h4-6,15H,7,13H2,1-3H3,(H,14,17).
What are the key properties of 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide?
3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82988408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).