2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride

C17H20BrCl2NO — CID 91885114

IUPAC2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride
SMILESCl.[2H]C(COC(c1ccccc1)c1ccc(Br)cc1)N(C([2H])([2H])[2H])C([2H])([2H])Cl
InChIInChI=1S/C17H19BrClNO.ClH/c1-20(13-19)11-12-21-17(14-5-3-2-4-6-14)15-7-9-16(18)10-8-15;/h2-10,17H,11-13H2,1H3;1H/i1D3,11D,13D2;
InChIKeyCEOOVKJYNXEZRT-PAPSIMHISA-N
MW411.20 g/mol
LogP5.11
Rot. Bonds8

About 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride

2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride (PubChem CID 91885114) has the molecular formula C17H20BrCl2NO and a molecular weight of 411.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride
PubChem CID91885114
Molecular FormulaC17H20BrCl2NO
Molecular Weight411.20 g/mol
Exact Mass409.05
IUPAC Name2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride
SMILESCl.[2H]C(COC(c1ccccc1)c1ccc(Br)cc1)N(C([2H])([2H])[2H])C([2H])([2H])Cl
InChIInChI=1S/C17H19BrClNO.ClH/c1-20(13-19)11-12-21-17(14-5-3-2-4-6-14)15-7-9-16(18)10-8-15;/h2-10,17H,11-13H2,1H3;1H/i1D3,11D,13D2;
InChIKeyCEOOVKJYNXEZRT-PAPSIMHISA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.20
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[2-chloroethoxy(phenyl)methyl]benzene
CID 131667562
N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride
CID 121230654
2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 29152
2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
CID 158709757
2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 10669
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280
2-[(4-methoxyphenyl)-phenylmethoxy]ethanol
CID 54566814
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
CID 76974743
2-benzhydryloxyethyl(trimethyl)azanium
CID 26536
2-[(4-chlorophenyl)-phenylmethoxy]ethyl-trimethylazanium
CID 5051949
4-[(S)-2-(dimethylamino)ethoxy-phenylmethyl]phenol
CID 99923178
2-[(4-fluorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 3028323

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride (CID 91885114) is 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride is Cl.[2H]C(COC(c1ccccc1)c1ccc(Br)cc1)N(C([2H])([2H])[2H])C([2H])([2H])Cl.
What is the InChIKey of 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride?
The InChIKey is CEOOVKJYNXEZRT-PAPSIMHISA-N. The full InChI is InChI=1S/C17H19BrClNO.ClH/c1-20(13-19)11-12-21-17(14-5-3-2-4-6-14)15-7-9-16(18)10-8-15;/h2-10,17H,11-13H2,1H3;1H/i1D3,11D,13D2;.
What are the key properties of 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride?
2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride has a molecular weight of 411.20 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride is sourced from PubChem (CID 91885114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).