2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline

C18H29BrN2 — CID 3044884

IUPAC2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline
SMILESCN(Cc1cc(C(C)(C)C)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C18H29BrN2/c1-18(2,3)14-10-13(17(20)16(19)11-14)12-21(4)15-8-6-5-7-9-15/h10-11,15H,5-9,12,20H2,1-4H3
InChIKeyYTKNTOHWUWVWSA-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.09
Rot. Bonds3

About 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline

2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline (PubChem CID 3044884) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline
PubChem CID3044884
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline
SMILESCN(Cc1cc(C(C)(C)C)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C18H29BrN2/c1-18(2,3)14-10-13(17(20)16(19)11-14)12-21(4)15-8-6-5-7-9-15/h10-11,15H,5-9,12,20H2,1-4H3
InChIKeyYTKNTOHWUWVWSA-UHFFFAOYSA-N
XLogP5.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline?
The IUPAC name of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline (CID 3044884) is 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline?
The canonical SMILES for 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline is CN(Cc1cc(C(C)(C)C)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline?
The InChIKey is YTKNTOHWUWVWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-18(2,3)14-10-13(17(20)16(19)11-14)12-21(4)15-8-6-5-7-9-15/h10-11,15H,5-9,12,20H2,1-4H3.
What are the key properties of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline?
2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline has a molecular weight of 353.35 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 3044884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).