2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline

C14H20Br2N2 — CID 176836284

IUPAC2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline
SMILES[2H]C([2H])(c1cc(Br)cc(Br)c1N)N(C)C1C([2H])([2H])C([2H])([2H])CC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3/i3D2,4D2,5D2,6D2,9D2
InChIKeyOJGDCBLYJGHCIH-VMZLXYROSA-N
MW386.20 g/mol
LogP4.56
Rot. Bonds3

About 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline

2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline (PubChem CID 176836284) has the molecular formula C14H20Br2N2 and a molecular weight of 386.20 g/mol. Its IUPAC name is 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline
PubChem CID176836284
Molecular FormulaC14H20Br2N2
Molecular Weight386.20 g/mol
Exact Mass384.06
IUPAC Name2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline
SMILES[2H]C([2H])(c1cc(Br)cc(Br)c1N)N(C)C1C([2H])([2H])C([2H])([2H])CC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3/i3D2,4D2,5D2,6D2,9D2
InChIKeyOJGDCBLYJGHCIH-VMZLXYROSA-N
XLogP4.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol
CID 176836273
2,4-dibromo-6-[[cyclohexyl(methyl)amino]-ditritiomethyl]aniline
CID 11291924
2-bromo-6-[[cyclohexyl(methyl)amino]methyl]benzene-1,4-diamine
CID 89199659
(2-amino-3,5-dibromophenyl)methyl-cyclohexyl-methylazanium chloride
CID 43833350
1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol
CID 175737780
4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
CID 57347714
2-(2-amino-3,5-dibromophenyl)ethanol
CID 141259371
2-bromo-6-[(dimethylamino)methyl]benzene-1,4-diamine
CID 89199657
1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036635
(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide
CID 159183164
4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
CID 153427955
2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol
CID 154347389

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline?
The IUPAC name of 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline (CID 176836284) is 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline?
The canonical SMILES for 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline is [2H]C([2H])(c1cc(Br)cc(Br)c1N)N(C)C1C([2H])([2H])C([2H])([2H])CC([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline?
The InChIKey is OJGDCBLYJGHCIH-VMZLXYROSA-N. The full InChI is InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3/i3D2,4D2,5D2,6D2,9D2.
What are the key properties of 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline?
2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline has a molecular weight of 386.20 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline is sourced from PubChem (CID 176836284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).