3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine

C18H19NOS — CID 46781438

IUPAC3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(OC(CCNC)c3cccs3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/i2D,3D,4D,6D,7D,8D,9D
InChIKeyZEUITGRIYCTCEM-GHYOIDBVSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds6

About 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine

3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 46781438) has the molecular formula C18H19NOS and a molecular weight of 304.47 g/mol. Its IUPAC name is 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID46781438
Molecular FormulaC18H19NOS
Molecular Weight304.47 g/mol
Exact Mass304.16
IUPAC Name3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(OC(CCNC)c3cccs3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/i2D,3D,4D,6D,7D,8D,9D
InChIKeyZEUITGRIYCTCEM-GHYOIDBVSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
CID 71748970
3-deuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;1,1,2,2-tetradeuterio-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine
CID 157399332
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
3-(4-chloronaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 15015312
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
CID 135145361
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
3-(2,3,4,5,6,7,8-heptamethylnaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 58879412
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 46781438) is 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine is [2H]c1c([2H])c([2H])c2c(OC(CCNC)c3cccs3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is ZEUITGRIYCTCEM-GHYOIDBVSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/i2D,3D,4D,6D,7D,8D,9D.
What are the key properties of 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 304.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 46781438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).