3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C16H24BrN — CID 112681853

IUPAC3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2cccc(Br)c2)CC(C)(C)C1
InChIInChI=1S/C16H24BrN/c1-15(2)9-14(10-16(3,4)11-15)18-13-7-5-6-12(17)8-13/h5-8,14,18H,9-11H2,1-4H3
InChIKeyGKRZVTHNEQZTIW-UHFFFAOYSA-N
MW310.28 g/mol
LogP5.47
Rot. Bonds2

About 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline

3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 112681853) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID112681853
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2cccc(Br)c2)CC(C)(C)C1
InChIInChI=1S/C16H24BrN/c1-15(2)9-14(10-16(3,4)11-15)18-13-7-5-6-12(17)8-13/h5-8,14,18H,9-11H2,1-4H3
InChIKeyGKRZVTHNEQZTIW-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 112681853) is 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline is CC1(C)CC(Nc2cccc(Br)c2)CC(C)(C)C1.
What is the InChIKey of 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is GKRZVTHNEQZTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-15(2)9-14(10-16(3,4)11-15)18-13-7-5-6-12(17)8-13/h5-8,14,18H,9-11H2,1-4H3.
What are the key properties of 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 310.28 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 112681853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).