5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline

C14H20BrNO2 — CID 79844756

IUPAC5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline
SMILESCOC1CCCC(Oc2c(C)cc(Br)cc2N)C1
InChIInChI=1S/C14H20BrNO2/c1-9-6-10(15)7-13(16)14(9)18-12-5-3-4-11(8-12)17-2/h6-7,11-12H,3-5,8,16H2,1-2H3
InChIKeyIICZTBUBPHADNR-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline

5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline (PubChem CID 79844756) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline.

Molecular Properties

Compound Name5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline
PubChem CID79844756
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline
SMILESCOC1CCCC(Oc2c(C)cc(Br)cc2N)C1
InChIInChI=1S/C14H20BrNO2/c1-9-6-10(15)7-13(16)14(9)18-12-5-3-4-11(8-12)17-2/h6-7,11-12H,3-5,8,16H2,1-2H3
InChIKeyIICZTBUBPHADNR-UHFFFAOYSA-N
XLogP3.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.68
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 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline?
The IUPAC name of 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline (CID 79844756) is 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline.
What is the SMILES notation for 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline?
The canonical SMILES for 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline is COC1CCCC(Oc2c(C)cc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline?
The InChIKey is IICZTBUBPHADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9-6-10(15)7-13(16)14(9)18-12-5-3-4-11(8-12)17-2/h6-7,11-12H,3-5,8,16H2,1-2H3.
What are the key properties of 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline?
5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline has a molecular weight of 314.22 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline is sourced from PubChem (CID 79844756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).