3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline

C16H25NO2 — CID 81150699

IUPAC3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(COC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H25NO2/c1-11-4-5-15(6-12(11)2)19-10-13-7-14(17)9-16(8-13)18-3/h7-9,11-12,15H,4-6,10,17H2,1-3H3
InChIKeyGRPUWBYOOUZURO-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.62
Rot. Bonds4

About 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline

3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline (PubChem CID 81150699) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline
PubChem CID81150699
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(COC2CCC(C)C(C)C2)c1
InChIInChI=1S/C16H25NO2/c1-11-4-5-15(6-12(11)2)19-10-13-7-14(17)9-16(8-13)18-3/h7-9,11-12,15H,4-6,10,17H2,1-3H3
InChIKeyGRPUWBYOOUZURO-UHFFFAOYSA-N
XLogP3.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline (CID 81150699) is 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline is COc1cc(N)cc(COC2CCC(C)C(C)C2)c1.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline?
The InChIKey is GRPUWBYOOUZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-4-5-15(6-12(11)2)19-10-13-7-14(17)9-16(8-13)18-3/h7-9,11-12,15H,4-6,10,17H2,1-3H3.
What are the key properties of 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline?
3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline has a molecular weight of 263.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-methoxyaniline is sourced from PubChem (CID 81150699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).