N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid

C21H23NO5S — CID 19830102

IUPACN,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
SMILESCN(C)CCC(Oc1cccc2ccccc12)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C19H21NOS.C2H2O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGYUDMXKAVMKVPS-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.13
Rot. Bonds6

About N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid

N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid (PubChem CID 19830102) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
PubChem CID19830102
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC NameN,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
SMILESCN(C)CCC(Oc1cccc2ccccc12)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C19H21NOS.C2H2O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGYUDMXKAVMKVPS-UHFFFAOYSA-N
XLogP4.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Duloxetine
CID 60835
Duloxetine Hydrochloride
CID 60834
4-((1S)-3-(Methylamino)-1-(2-thienyl)propoxy)-1-naphthalenol
CID 29981497
(+-)-Duloxetine
CID 122252
5-((S)-3-Methylamino-1-thiophen-2-yl-propoxy)-naphthalen-2-ol
CID 10086952
5-Hydroxyduloxetine
CID 44344235
(S)-Norduloxetine
CID 10107888
(R)-Duloxetine
CID 10334821
R-Norduloxetine
CID 46227262
(S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine
CID 9818212
1-(3-Thienyl)-3-(methylamino)propyl 1-naphthyl ether
CID 11855337
Duloxetine hydrochloride, (R)-
CID 23656722

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid (CID 19830102) is N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid is CN(C)CCC(Oc1cccc2ccccc12)c1cccs1.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid?
The InChIKey is GYUDMXKAVMKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS.C2H2O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid?
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid has a molecular weight of 401.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid is sourced from PubChem (CID 19830102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).