4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol

C14H20Br2N2O — CID 176836273

IUPAC4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol
SMILES[2H]C([2H])(c1cc(Br)cc(Br)c1N)N(C)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H20Br2N2O/c1-18(11-2-4-12(19)5-3-11)8-9-6-10(15)7-13(16)14(9)17/h6-7,11-12,19H,2-5,8,17H2,1H3/i2D2,3D2,4D2,5D2,8D2,11D,12D
InChIKeyFKOOOXFFENQODT-PJQZEPMGSA-N
MW404.21 g/mol
LogP3.53
Rot. Bonds3

About 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol

4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol (PubChem CID 176836273) has the molecular formula C14H20Br2N2O and a molecular weight of 404.21 g/mol. Its IUPAC name is 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol
PubChem CID176836273
Molecular FormulaC14H20Br2N2O
Molecular Weight404.21 g/mol
Exact Mass402.07
IUPAC Name4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol
SMILES[2H]C([2H])(c1cc(Br)cc(Br)c1N)N(C)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C14H20Br2N2O/c1-18(11-2-4-12(19)5-3-11)8-9-6-10(15)7-13(16)14(9)17/h6-7,11-12,19H,2-5,8,17H2,1H3/i2D2,3D2,4D2,5D2,8D2,11D,12D
InChIKeyFKOOOXFFENQODT-PJQZEPMGSA-N
XLogP3.53
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline
CID 176836284
4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
CID 57347714
2,4-dibromo-6-[[cyclohexyl(methyl)amino]-ditritiomethyl]aniline
CID 11291924
4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
CID 153427955
2-(2-amino-3,5-dibromophenyl)ethanol
CID 141259371
3-[[(2-amino-3,5-dibromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 166221083
(2-amino-3,5-dibromophenyl)methyl-cyclohexyl-methylazanium chloride
CID 43833350
4-[(2-amino-3,5-dibromophenyl)methylamino]phenol
CID 24837110
1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol
CID 175737780
4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate
CID 11690726
N-[(2-amino-3,5-dibromophenyl)methyl]-N-(4-hydroxycyclohexyl)thiophene-2-carboxamide
CID 165341857
4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 147172398

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol?
The IUPAC name of 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol (CID 176836273) is 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol.
What is the SMILES notation for 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol?
The canonical SMILES for 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol is [2H]C([2H])(c1cc(Br)cc(Br)c1N)N(C)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(O)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol?
The InChIKey is FKOOOXFFENQODT-PJQZEPMGSA-N. The full InChI is InChI=1S/C14H20Br2N2O/c1-18(11-2-4-12(19)5-3-11)8-9-6-10(15)7-13(16)14(9)17/h6-7,11-12,19H,2-5,8,17H2,1H3/i2D2,3D2,4D2,5D2,8D2,11D,12D.
What are the key properties of 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol?
4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol has a molecular weight of 404.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-3,5-dibromophenyl)-dideuteriomethyl]-methylamino]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexan-1-ol is sourced from PubChem (CID 176836273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).