4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline

C17H27NO3 — CID 83005080

IUPAC4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCOc1cc(N)c(OC2CC(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C17H27NO3/c1-11-6-12(10-17(2,3)9-11)21-14-8-16(20-5)15(19-4)7-13(14)18/h7-8,11-12H,6,9-10,18H2,1-5H3
InChIKeyXLYMVPBKQXLNTF-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.88
Rot. Bonds4

About 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline

4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline (PubChem CID 83005080) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline
PubChem CID83005080
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCOc1cc(N)c(OC2CC(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C17H27NO3/c1-11-6-12(10-17(2,3)9-11)21-14-8-16(20-5)15(19-4)7-13(14)18/h7-8,11-12H,6,9-10,18H2,1-5H3
InChIKeyXLYMVPBKQXLNTF-UHFFFAOYSA-N
XLogP3.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
The IUPAC name of 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline (CID 83005080) is 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline.
What is the SMILES notation for 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
The canonical SMILES for 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline is COc1cc(N)c(OC2CC(C)CC(C)(C)C2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
The InChIKey is XLYMVPBKQXLNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11-6-12(10-17(2,3)9-11)21-14-8-16(20-5)15(19-4)7-13(14)18/h7-8,11-12H,6,9-10,18H2,1-5H3.
What are the key properties of 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline?
4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline has a molecular weight of 293.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline is sourced from PubChem (CID 83005080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).