N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine

C13H20BrN — CID 54166151

IUPACN-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine
SMILES[2H]CC([2H])(Cc1ccc(Br)cc1)N([2H])CC(C)C
InChIInChI=1S/C13H20BrN/c1-10(2)9-15-11(3)8-12-4-6-13(14)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3/i3D,11D/hD
InChIKeyORTTUBVLAPBISW-WFKOMSBXSA-N
MW273.23 g/mol
LogP3.63
Rot. Bonds6

About N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine

N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine (PubChem CID 54166151) has the molecular formula C13H20BrN and a molecular weight of 273.23 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine
PubChem CID54166151
Molecular FormulaC13H20BrN
Molecular Weight273.23 g/mol
Exact Mass272.10
IUPAC NameN-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine
SMILES[2H]CC([2H])(Cc1ccc(Br)cc1)N([2H])CC(C)C
InChIInChI=1S/C13H20BrN/c1-10(2)9-15-11(3)8-12-4-6-13(14)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3/i3D,11D/hD
InChIKeyORTTUBVLAPBISW-WFKOMSBXSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine?
The IUPAC name of N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine (CID 54166151) is N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine?
The canonical SMILES for N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine is [2H]CC([2H])(Cc1ccc(Br)cc1)N([2H])CC(C)C.
What is the InChIKey of N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine?
The InChIKey is ORTTUBVLAPBISW-WFKOMSBXSA-N. The full InChI is InChI=1S/C13H20BrN/c1-10(2)9-15-11(3)8-12-4-6-13(14)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3/i3D,11D/hD.
What are the key properties of N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine?
N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine has a molecular weight of 273.23 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,3-dideuteriopropan-2-yl]-N-deuterio-2-methylpropan-1-amine is sourced from PubChem (CID 54166151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).