3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 80777740

IUPAC3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
SMILESCC1CCCC(Nc2cc(N)cc([N+](=O)[O-])c2)C1C
InChIInChI=1S/C14H21N3O2/c1-9-4-3-5-14(10(9)2)16-12-6-11(15)7-13(8-12)17(18)19/h6-10,14,16H,3-5,15H2,1-2H3
InChIKeyUREPQNORAZHZQR-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds3

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

3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80777740) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
PubChem CID80777740
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
SMILESCC1CCCC(Nc2cc(N)cc([N+](=O)[O-])c2)C1C
InChIInChI=1S/C14H21N3O2/c1-9-4-3-5-14(10(9)2)16-12-6-11(15)7-13(8-12)17(18)19/h6-10,14,16H,3-5,15H2,1-2H3
InChIKeyUREPQNORAZHZQR-UHFFFAOYSA-N
XLogP3.41
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3-ethyl-2-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
CID 80841387
1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
CID 106748927
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine
CID 80837421
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
1-N-(2,3-dimethylcyclohexyl)-2,6-difluorobenzene-1,4-diamine
CID 54902981
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine (CID 80777740) is 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine is CC1CCCC(Nc2cc(N)cc([N+](=O)[O-])c2)C1C.
What is the InChIKey of 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is UREPQNORAZHZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-4-3-5-14(10(9)2)16-12-6-11(15)7-13(8-12)17(18)19/h6-10,14,16H,3-5,15H2,1-2H3.
What are the key properties of 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80777740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).