2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline

C14H20N2O3 — CID 64745503

IUPAC2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])cc2N)CC1C
InChIInChI=1S/C14H20N2O3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(16(17)18)8-13(14)15/h4,6,8-10,12H,3,5,7,15H2,1-2H3
InChIKeyLPDWEAYBHGTOJV-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline

2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline (PubChem CID 64745503) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
PubChem CID64745503
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])cc2N)CC1C
InChIInChI=1S/C14H20N2O3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(16(17)18)8-13(14)15/h4,6,8-10,12H,3,5,7,15H2,1-2H3
InChIKeyLPDWEAYBHGTOJV-UHFFFAOYSA-N
XLogP3.38
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
CID 64740546
[2-(4-methylcyclohexyl)oxy-5-nitrophenyl]methanamine
CID 64750029
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
2-cyclobutyloxy-N,N-dimethyl-5-nitroaniline
CID 170769157
8-(3,4-dimethylcyclohexyl)oxyquinolin-5-amine
CID 64746086

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline (CID 64745503) is 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline is CC1CCC(Oc2ccc([N+](=O)[O-])cc2N)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline?
The InChIKey is LPDWEAYBHGTOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(16(17)18)8-13(14)15/h4,6,8-10,12H,3,5,7,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline?
2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline is sourced from PubChem (CID 64745503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).