1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine

C14H23N3O2 — CID 80820580

IUPAC1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCNc1cccc(N(CC(C)C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-10(2)9-16(11(3)4)13-8-6-7-12(15-5)14(13)17(18)19/h6-8,10-11,15H,9H2,1-5H3
InChIKeyKEWDLZHAMNQMCF-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.51
Rot. Bonds6

About 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine

1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine (PubChem CID 80820580) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
PubChem CID80820580
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCNc1cccc(N(CC(C)C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-10(2)9-16(11(3)4)13-8-6-7-12(15-5)14(13)17(18)19/h6-8,10-11,15H,9H2,1-5H3
InChIKeyKEWDLZHAMNQMCF-UHFFFAOYSA-N
XLogP3.51
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine 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

3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
CID 80754275
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
CID 80809375
N-methyl-2,3-dinitroaniline
CID 12620251

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine (CID 80820580) is 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine is CNc1cccc(N(CC(C)C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine?
The InChIKey is KEWDLZHAMNQMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)9-16(11(3)4)13-8-6-7-12(15-5)14(13)17(18)19/h6-8,10-11,15H,9H2,1-5H3.
What are the key properties of 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine?
1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 80820580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).