3-bromo-2-(4-methylcyclohexyl)oxyaniline

C13H18BrNO — CID 81499795

IUPAC3-bromo-2-(4-methylcyclohexyl)oxyaniline
SMILESCC1CCC(Oc2c(N)cccc2Br)CC1
InChIInChI=1S/C13H18BrNO/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-4,9-10H,5-8,15H2,1H3
InChIKeyRUXRNZHDSPHBFO-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.99
Rot. Bonds2

About 3-bromo-2-(4-methylcyclohexyl)oxyaniline

3-bromo-2-(4-methylcyclohexyl)oxyaniline (PubChem CID 81499795) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-bromo-2-(4-methylcyclohexyl)oxyaniline.

Molecular Properties

Compound Name3-bromo-2-(4-methylcyclohexyl)oxyaniline
PubChem CID81499795
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-bromo-2-(4-methylcyclohexyl)oxyaniline
SMILESCC1CCC(Oc2c(N)cccc2Br)CC1
InChIInChI=1S/C13H18BrNO/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-4,9-10H,5-8,15H2,1H3
InChIKeyRUXRNZHDSPHBFO-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.99
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-2-(4-methylcyclohexyl)oxyaniline?
The IUPAC name of 3-bromo-2-(4-methylcyclohexyl)oxyaniline (CID 81499795) is 3-bromo-2-(4-methylcyclohexyl)oxyaniline.
What is the SMILES notation for 3-bromo-2-(4-methylcyclohexyl)oxyaniline?
The canonical SMILES for 3-bromo-2-(4-methylcyclohexyl)oxyaniline is CC1CCC(Oc2c(N)cccc2Br)CC1.
What is the InChIKey of 3-bromo-2-(4-methylcyclohexyl)oxyaniline?
The InChIKey is RUXRNZHDSPHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-4,9-10H,5-8,15H2,1H3.
What are the key properties of 3-bromo-2-(4-methylcyclohexyl)oxyaniline?
3-bromo-2-(4-methylcyclohexyl)oxyaniline has a molecular weight of 284.20 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methylcyclohexyl)oxyaniline is sourced from PubChem (CID 81499795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).