(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine

C17H21NO — CID 87837897

IUPAC(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
SMILES[2H]c1cc([2H])c(O[C@H](CCNC)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c(C)c1
InChIInChI=1S/C17H21NO/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/t17-/m1/s1/i3D,4D,5D,6D,9D,10D,11D
InChIKeyVHGCDTVCOLNTBX-TTXCXRJYSA-N
MW262.40 g/mol
LogP3.72
Rot. Bonds6

About (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine

(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine (PubChem CID 87837897) has the molecular formula C17H21NO and a molecular weight of 262.40 g/mol. Its IUPAC name is (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine.

Molecular Properties

Compound Name(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
PubChem CID87837897
Molecular FormulaC17H21NO
Molecular Weight262.40 g/mol
Exact Mass262.21
IUPAC Name(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
SMILES[2H]c1cc([2H])c(O[C@H](CCNC)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c(C)c1
InChIInChI=1S/C17H21NO/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/t17-/m1/s1/i3D,4D,5D,6D,9D,10D,11D
InChIKeyVHGCDTVCOLNTBX-TTXCXRJYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.72
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
N-methyl-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 58297794
[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate
CID 87836982
(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
CID 87836929
(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 57369117
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
3-deuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1-dideuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1,2,2,3-pentadeuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1,2,2-tetradeuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1,3-trideuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;2,2,3-trideuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
CID 161290411
2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
CID 71748970
3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 46781438
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine?
The IUPAC name of (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine (CID 87837897) is (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine.
What is the SMILES notation for (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine?
The canonical SMILES for (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine is [2H]c1cc([2H])c(O[C@H](CCNC)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c(C)c1.
What is the InChIKey of (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine?
The InChIKey is VHGCDTVCOLNTBX-TTXCXRJYSA-N. The full InChI is InChI=1S/C17H21NO/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/t17-/m1/s1/i3D,4D,5D,6D,9D,10D,11D.
What are the key properties of (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine?
(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine has a molecular weight of 262.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine is sourced from PubChem (CID 87837897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).