2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine

C15H22N2O4 — CID 102634377

IUPAC2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine
SMILESCCOc1cccc(OC2CCCCC2NC)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-20-13-9-6-10-14(15(13)17(18)19)21-12-8-5-4-7-11(12)16-2/h6,9-12,16H,3-5,7-8H2,1-2H3
InChIKeyYCPMFVJKEZIEFX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.90
Rot. Bonds6

About 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine

2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine (PubChem CID 102634377) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine
PubChem CID102634377
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine
SMILESCCOc1cccc(OC2CCCCC2NC)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-20-13-9-6-10-14(15(13)17(18)19)21-12-8-5-4-7-11(12)16-2/h6,9-12,16H,3-5,7-8H2,1-2H3
InChIKeyYCPMFVJKEZIEFX-UHFFFAOYSA-N
XLogP2.90
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine?
The IUPAC name of 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine (CID 102634377) is 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine is CCOc1cccc(OC2CCCCC2NC)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine?
The InChIKey is YCPMFVJKEZIEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-20-13-9-6-10-14(15(13)17(18)19)21-12-8-5-4-7-11(12)16-2/h6,9-12,16H,3-5,7-8H2,1-2H3.
What are the key properties of 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine?
2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine has a molecular weight of 294.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-nitrophenoxy)-N-methylcyclohexan-1-amine is sourced from PubChem (CID 102634377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).