3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline

C15H22BrNO — CID 63457933

IUPAC3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCC1CC(Oc2ccc(N)cc2Br)CC(C)(C)C1
InChIInChI=1S/C15H22BrNO/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(17)7-13(14)16/h4-5,7,10,12H,6,8-9,17H2,1-3H3
InChIKeyGISBLBVOHOHDOB-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.62
Rot. Bonds2

About 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline

3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline (PubChem CID 63457933) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline.

Molecular Properties

Compound Name3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline
PubChem CID63457933
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline
SMILESCC1CC(Oc2ccc(N)cc2Br)CC(C)(C)C1
InChIInChI=1S/C15H22BrNO/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(17)7-13(14)16/h4-5,7,10,12H,6,8-9,17H2,1-3H3
InChIKeyGISBLBVOHOHDOB-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
The IUPAC name of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline (CID 63457933) is 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline.
What is the SMILES notation for 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
The canonical SMILES for 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline is CC1CC(Oc2ccc(N)cc2Br)CC(C)(C)C1.
What is the InChIKey of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
The InChIKey is GISBLBVOHOHDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10-6-12(9-15(2,3)8-10)18-14-5-4-11(17)7-13(14)16/h4-5,7,10,12H,6,8-9,17H2,1-3H3.
What are the key properties of 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline?
3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline has a molecular weight of 312.25 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,3,5-trimethylcyclohexyl)oxyaniline is sourced from PubChem (CID 63457933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).