4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline

C17H26BrN — CID 107571902

IUPAC4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline
SMILESCc1cc(NC2CCCCC2C(C)C)cc(C)c1Br
InChIInChI=1S/C17H26BrN/c1-11(2)15-7-5-6-8-16(15)19-14-9-12(3)17(18)13(4)10-14/h9-11,15-16,19H,5-8H2,1-4H3
InChIKeyGUXOFBQVVRKGNR-UHFFFAOYSA-N
MW324.31 g/mol
LogP5.69
Rot. Bonds3

About 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline

4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline (PubChem CID 107571902) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline
PubChem CID107571902
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline
SMILESCc1cc(NC2CCCCC2C(C)C)cc(C)c1Br
InChIInChI=1S/C17H26BrN/c1-11(2)15-7-5-6-8-16(15)19-14-9-12(3)17(18)13(4)10-14/h9-11,15-16,19H,5-8H2,1-4H3
InChIKeyGUXOFBQVVRKGNR-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline (CID 107571902) is 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline is Cc1cc(NC2CCCCC2C(C)C)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline?
The InChIKey is GUXOFBQVVRKGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-11(2)15-7-5-6-8-16(15)19-14-9-12(3)17(18)13(4)10-14/h9-11,15-16,19H,5-8H2,1-4H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline?
4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline has a molecular weight of 324.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-(2-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 107571902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).