4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C17H26BrN — CID 112681828

IUPAC4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCc1cc(Br)ccc1NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C17H26BrN/c1-12-8-13(18)6-7-15(12)19-14-9-16(2,3)11-17(4,5)10-14/h6-8,14,19H,9-11H2,1-5H3
InChIKeyFBSGVTAURVYEJH-UHFFFAOYSA-N
MW324.31 g/mol
LogP5.77
Rot. Bonds2

About 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline

4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 112681828) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID112681828
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCc1cc(Br)ccc1NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C17H26BrN/c1-12-8-13(18)6-7-15(12)19-14-9-16(2,3)11-17(4,5)10-14/h6-8,14,19H,9-11H2,1-5H3
InChIKeyFBSGVTAURVYEJH-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 112681828) is 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline is Cc1cc(Br)ccc1NC1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is FBSGVTAURVYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-12-8-13(18)6-7-15(12)19-14-9-16(2,3)11-17(4,5)10-14/h6-8,14,19H,9-11H2,1-5H3.
What are the key properties of 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 324.31 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 112681828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).