1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine

C14H21N3O2 — CID 80847982

IUPAC1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
SMILESCNc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-13(2)12(14(13,3)4)16-10-6-9(15-5)7-11(8-10)17(18)19/h6-8,12,15-16H,1-5H3
InChIKeyIHPYBDYTHZSNAW-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.48
Rot. Bonds4

About 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine

1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine (PubChem CID 80847982) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
PubChem CID80847982
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
SMILESCNc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O2/c1-13(2)12(14(13,3)4)16-10-6-9(15-5)7-11(8-10)17(18)19/h6-8,12,15-16H,1-5H3
InChIKeyIHPYBDYTHZSNAW-UHFFFAOYSA-N
XLogP3.48
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.48
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
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80803315
1-methyl-3-[3-(methylamino)-5-nitroanilino]piperidine-2,6-dione
CID 80832510
1-N-methyl-3-N-(1-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
CID 80841904
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80786350
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
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

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine (CID 80847982) is 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine is CNc1cc(NC2C(C)(C)C2(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
The InChIKey is IHPYBDYTHZSNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-13(2)12(14(13,3)4)16-10-6-9(15-5)7-11(8-10)17(18)19/h6-8,12,15-16H,1-5H3.
What are the key properties of 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine?
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine is sourced from PubChem (CID 80847982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).