1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 106748927

IUPAC1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])c(N)c2)C1C
InChIInChI=1S/C14H21N3O2/c1-9-4-3-5-13(10(9)2)16-11-6-7-14(17(18)19)12(15)8-11/h6-10,13,16H,3-5,15H2,1-2H3
InChIKeyNAXPJTPWKIMGOB-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds3

About 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine

1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106748927) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
PubChem CID106748927
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])c(N)c2)C1C
InChIInChI=1S/C14H21N3O2/c1-9-4-3-5-13(10(9)2)16-11-6-7-14(17(18)19)12(15)8-11/h6-10,13,16H,3-5,15H2,1-2H3
InChIKeyNAXPJTPWKIMGOB-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-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80777740
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
CID 11938982
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471178
N-(2,3-dimethylcyclohexyl)-3,4-difluoroaniline
CID 64776370
4-methyl-1-N-(2-methylcyclopentyl)benzene-1,3-diamine
CID 63278049
4-N-(2-methylcyclohexyl)benzene-1,2,4-triamine
CID 106750255

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine (CID 106748927) is 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine is CC1CCCC(Nc2ccc([N+](=O)[O-])c(N)c2)C1C.
What is the InChIKey of 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is NAXPJTPWKIMGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-4-3-5-13(10(9)2)16-11-6-7-14(17(18)19)12(15)8-11/h6-10,13,16H,3-5,15H2,1-2H3.
What are the key properties of 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine?
1-N-(2,3-dimethylcyclohexyl)-4-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 1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106748927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).