1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine

C13H19N3O2 — CID 80841904

IUPAC1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NC2(C)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-13(5-3-4-6-13)15-11-7-10(14-2)8-12(9-11)16(17)18/h7-9,14-15H,3-6H2,1-2H3
InChIKeyFCFPCXIYKOGFQB-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.38
Rot. Bonds4

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

1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80841904) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
PubChem CID80841904
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NC2(C)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-13(5-3-4-6-13)15-11-7-10(14-2)8-12(9-11)16(17)18/h7-9,14-15H,3-6H2,1-2H3
InChIKeyFCFPCXIYKOGFQB-UHFFFAOYSA-N
XLogP3.38
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.38
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'}

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Related Compounds

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
1-N-methyl-3-N-[(2-methylthiolan-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80853487
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine (CID 80841904) is 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine is CNc1cc(NC2(C)CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is FCFPCXIYKOGFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(5-3-4-6-13)15-11-7-10(14-2)8-12(9-11)16(17)18/h7-9,14-15H,3-6H2,1-2H3.
What are the key properties of 1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 249.31 g/mol, XLogP of 3.38, 4 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-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80841904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).