3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline

C15H21BrClNO — CID 43689269

IUPAC3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline
SMILESCCC1CCC(Nc2cc(Cl)cc(Br)c2OC)CC1
InChIInChI=1S/C15H21BrClNO/c1-3-10-4-6-12(7-5-10)18-14-9-11(17)8-13(16)15(14)19-2/h8-10,12,18H,3-7H2,1-2H3
InChIKeyPVLCKAURBLLHJU-UHFFFAOYSA-N
MW346.70 g/mol
LogP5.49
Rot. Bonds4

About 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline

3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline (PubChem CID 43689269) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline
PubChem CID43689269
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline
SMILESCCC1CCC(Nc2cc(Cl)cc(Br)c2OC)CC1
InChIInChI=1S/C15H21BrClNO/c1-3-10-4-6-12(7-5-10)18-14-9-11(17)8-13(16)15(14)19-2/h8-10,12,18H,3-7H2,1-2H3
InChIKeyPVLCKAURBLLHJU-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline (CID 43689269) is 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline is CCC1CCC(Nc2cc(Cl)cc(Br)c2OC)CC1.
What is the InChIKey of 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline?
The InChIKey is PVLCKAURBLLHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-3-10-4-6-12(7-5-10)18-14-9-11(17)8-13(16)15(14)19-2/h8-10,12,18H,3-7H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline?
3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline has a molecular weight of 346.70 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(4-ethylcyclohexyl)-2-methoxyaniline is sourced from PubChem (CID 43689269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).