[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine

C15H22N2O3 — CID 64740546

IUPAC[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
SMILESCC1CCC(Oc2cc(CN)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H22N2O3/c1-10-3-5-13(7-11(10)2)20-15-8-12(9-16)4-6-14(15)17(18)19/h4,6,8,10-11,13H,3,5,7,9,16H2,1-2H3
InChIKeyXXEVVXYSLZVHCY-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.26
Rot. Bonds4

About [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine

[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine (PubChem CID 64740546) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
PubChem CID64740546
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
SMILESCC1CCC(Oc2cc(CN)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H22N2O3/c1-10-3-5-13(7-11(10)2)20-15-8-12(9-16)4-6-14(15)17(18)19/h4,6,8,10-11,13H,3,5,7,9,16H2,1-2H3
InChIKeyXXEVVXYSLZVHCY-UHFFFAOYSA-N
XLogP3.26
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.26
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

5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
CID 64745503
4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
CID 64748736
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine?
The IUPAC name of [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine (CID 64740546) is [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine?
The canonical SMILES for [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine is CC1CCC(Oc2cc(CN)ccc2[N+](=O)[O-])CC1C.
What is the InChIKey of [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine?
The InChIKey is XXEVVXYSLZVHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-3-5-13(7-11(10)2)20-15-8-12(9-16)4-6-14(15)17(18)19/h4,6,8,10-11,13H,3,5,7,9,16H2,1-2H3.
What are the key properties of [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine?
[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine has a molecular weight of 278.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine is sourced from PubChem (CID 64740546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).