(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride

C17H22ClNO — CID 87836929

IUPAC(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(O[C@H](CCNC)c2ccccc2)c1[2H]
InChIInChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1/i1D3,6D,7D,8D,11D;
InChIKeyLUCXVPAZUDVVBT-OJPCNXEKSA-N
MW298.86 g/mol
LogP4.15
Rot. Bonds7

About (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride

(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride (PubChem CID 87836929) has the molecular formula C17H22ClNO and a molecular weight of 298.86 g/mol. Its IUPAC name is (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
PubChem CID87836929
Molecular FormulaC17H22ClNO
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(O[C@H](CCNC)c2ccccc2)c1[2H]
InChIInChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1/i1D3,6D,7D,8D,11D;
InChIKeyLUCXVPAZUDVVBT-OJPCNXEKSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
CID 87836979
(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 87837897
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
3-deuterio-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)-N-(trideuteriomethyl)propan-1-amine;1,1-dideuterio-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)-N-(trideuteriomethyl)propan-1-amine;2,2-dideuterio-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)-N-(trideuteriomethyl)propan-1-amine;3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)-N-(trideuteriomethyl)propan-1-amine;1,1,2,2-tetradeuterio-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)-N-(trideuteriomethyl)propan-1-amine
CID 159573374
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262226
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 146397496
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
3-[(2-iodo-3-pyridinyl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 25125568

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride (CID 87836929) is (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(O[C@H](CCNC)c2ccccc2)c1[2H].
What is the InChIKey of (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride?
The InChIKey is LUCXVPAZUDVVBT-OJPCNXEKSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1/i1D3,6D,7D,8D,11D;.
What are the key properties of (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride?
(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride has a molecular weight of 298.86 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 87836929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).