4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol

C13H18Br2N2O — CID 176836272

IUPAC4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
SMILES[2H]c1c(Br)c([2H])c(C([2H])([2H])NC2CCC(O)CC2)c(N)c1Br
InChIInChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/i5D,6D,7D2
InChIKeyJBDGDEWWOUBZPM-PYIBGHHLSA-N
MW382.13 g/mol
LogP3.19
Rot. Bonds3

About 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol

4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol (PubChem CID 176836272) has the molecular formula C13H18Br2N2O and a molecular weight of 382.13 g/mol. Its IUPAC name is 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
PubChem CID176836272
Molecular FormulaC13H18Br2N2O
Molecular Weight382.13 g/mol
Exact Mass380.00
IUPAC Name4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
SMILES[2H]c1c(Br)c([2H])c(C([2H])([2H])NC2CCC(O)CC2)c(N)c1Br
InChIInChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/i5D,6D,7D2
InChIKeyJBDGDEWWOUBZPM-PYIBGHHLSA-N
XLogP3.19
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol (CID 176836272) is 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol is [2H]c1c(Br)c([2H])c(C([2H])([2H])NC2CCC(O)CC2)c(N)c1Br.
What is the InChIKey of 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
The InChIKey is JBDGDEWWOUBZPM-PYIBGHHLSA-N. The full InChI is InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/i5D,6D,7D2.
What are the key properties of 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol has a molecular weight of 382.13 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176836272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).