N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride

C17H22ClNO — CID 87836979

IUPACN-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(OC(CCNC)c2ccccc2)c(C)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/i6D,7D,8D,11D;
InChIKeyLUCXVPAZUDVVBT-JMSAYKALSA-N
MW295.85 g/mol
LogP4.15
Rot. Bonds6

About N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride

N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride (PubChem CID 87836979) has the molecular formula C17H22ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
PubChem CID87836979
Molecular FormulaC17H22ClNO
Molecular Weight295.85 g/mol
Exact Mass295.16
IUPAC NameN-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(OC(CCNC)c2ccccc2)c(C)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/i6D,7D,8D,11D;
InChIKeyLUCXVPAZUDVVBT-JMSAYKALSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
CID 87836929
(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 87837897
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
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262226
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
N-methyl-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 58297794
(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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride?
The IUPAC name of N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride (CID 87836979) is N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(OC(CCNC)c2ccccc2)c(C)c1[2H].
What is the InChIKey of N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride?
The InChIKey is LUCXVPAZUDVVBT-JMSAYKALSA-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/i6D,7D,8D,11D;.
What are the key properties of N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride?
N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride has a molecular weight of 295.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 87836979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).