3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 80762054

IUPAC3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(N(C)C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-15-12-9-6-10-13(14(12)17(18)19)16(2)11-7-4-3-5-8-11/h6,9-11,15H,3-5,7-8H2,1-2H3
InChIKeyHQUQZVWZDKNYCZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.41
Rot. Bonds4

About 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine

3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80762054) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
PubChem CID80762054
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(N(C)C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-15-12-9-6-10-13(14(12)17(18)19)16(2)11-7-4-3-5-8-11/h6,9-11,15H,3-5,7-8H2,1-2H3
InChIKeyHQUQZVWZDKNYCZ-UHFFFAOYSA-N
XLogP3.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.41
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

3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
N-(3-hydrazinyl-2-nitrophenyl)-N-methyloxolan-3-amine
CID 82747807
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
N-(cyclohexylmethyl)-3-hydrazinyl-N-methyl-2-nitroaniline
CID 80895882
N-methyl-2,3-dinitroaniline
CID 12620251
1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
CID 80820580
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
CID 80754275

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine (CID 80762054) is 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine is CNc1cccc(N(C)C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is HQUQZVWZDKNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-12-9-6-10-13(14(12)17(18)19)16(2)11-7-4-3-5-8-11/h6,9-11,15H,3-5,7-8H2,1-2H3.
What are the key properties of 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine?
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80762054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).