1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine

C12H19N3O2 — CID 80832253

IUPAC1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
SMILESCCC(C)CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-4-9(2)8-14-11-5-10(13-3)6-12(7-11)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyWBUJJJWAYMEJEV-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.09
Rot. Bonds6

About 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80832253) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
PubChem CID80832253
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
SMILESCCC(C)CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-4-9(2)8-14-11-5-10(13-3)6-12(7-11)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3
InChIKeyWBUJJJWAYMEJEV-UHFFFAOYSA-N
XLogP3.09
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
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-methylbutyl)-5-nitrobenzene-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

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
CID 106118614
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine (CID 80832253) is 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine is CCC(C)CNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is WBUJJJWAYMEJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-9(2)8-14-11-5-10(13-3)6-12(7-11)15(16)17/h5-7,9,13-14H,4,8H2,1-3H3.
What are the key properties of 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80832253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).