4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride

C13H19Br2ClN2O — CID 57347714

IUPAC4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
SMILESCl.[2H]C1([2H])CC(NCc2cc(Br)cc(Br)c2N)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C13H18Br2N2O.ClH/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;1H/i3D2,4D2,11D;
InChIKeyQNVKOSLOVOTXKF-LIZULUGVSA-N
MW419.60 g/mol
LogP3.61
Rot. Bonds3

About 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride

4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride (PubChem CID 57347714) has the molecular formula C13H19Br2ClN2O and a molecular weight of 419.60 g/mol. Its IUPAC name is 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
PubChem CID57347714
Molecular FormulaC13H19Br2ClN2O
Molecular Weight419.60 g/mol
Exact Mass416.99
IUPAC Name4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
SMILESCl.[2H]C1([2H])CC(NCc2cc(Br)cc(Br)c2N)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C13H18Br2N2O.ClH/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;1H/i3D2,4D2,11D;
InChIKeyQNVKOSLOVOTXKF-LIZULUGVSA-N
XLogP3.61
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.61
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-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride?
The IUPAC name of 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride (CID 57347714) is 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride?
The canonical SMILES for 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride is Cl.[2H]C1([2H])CC(NCc2cc(Br)cc(Br)c2N)CC([2H])([2H])C1([2H])O.
What is the InChIKey of 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride?
The InChIKey is QNVKOSLOVOTXKF-LIZULUGVSA-N. The full InChI is InChI=1S/C13H18Br2N2O.ClH/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;1H/i3D2,4D2,11D;.
What are the key properties of 4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride?
4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride has a molecular weight of 419.60 g/mol, XLogP of 3.61, 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-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 57347714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).