3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine

C12H19N3O2 — CID 80776508

IUPAC3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
SMILESCCC(C)N(C)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-5-9(2)14(4)11-6-10(13-3)7-12(8-11)15(16)17/h6-9,13H,5H2,1-4H3
InChIKeyAXOIHVMDEUDUHY-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.87
Rot. Bonds5

About 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine

3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80776508) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
PubChem CID80776508
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
SMILESCCC(C)N(C)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2/c1-5-9(2)14(4)11-6-10(13-3)7-12(8-11)15(16)17/h6-9,13H,5H2,1-4H3
InChIKeyAXOIHVMDEUDUHY-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.87
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'}

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Related Compounds

N-butan-2-yl-3-hydrazinyl-N-methyl-5-nitroaniline
CID 80894806
3-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 80905083
3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
CID 80914174
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-N-[1-(dimethylamino)propan-2-yl]-1-N,3-N-diethyl-5-nitrobenzene-1,3-diamine
CID 103192460
1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80780148
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,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine (CID 80776508) is 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine is CCC(C)N(C)c1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is AXOIHVMDEUDUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-9(2)14(4)11-6-10(13-3)7-12(8-11)15(16)17/h6-9,13H,5H2,1-4H3.
What are the key properties of 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80776508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).