1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid

C21H27NO6S — CID 3075838

IUPAC1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid
SMILESCOc1ccc(Sc2ccccc2CC(C)N(C)C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO2S.C2H2O4/c1-14(20(2)3)12-15-8-6-7-9-19(15)23-16-10-11-17(21-4)18(13-16)22-5;3-1(4)2(5)6/h6-11,13-14H,12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyFKZWGKJVBHUMGV-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.50
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid

1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid (PubChem CID 3075838) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid
PubChem CID3075838
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid
SMILESCOc1ccc(Sc2ccccc2CC(C)N(C)C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO2S.C2H2O4/c1-14(20(2)3)12-15-8-6-7-9-19(15)23-16-10-11-17(21-4)18(13-16)22-5;3-1(4)2(5)6/h6-11,13-14H,12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyFKZWGKJVBHUMGV-UHFFFAOYSA-N
XLogP3.50
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3080287
(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 11948846
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075826
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075828
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075832
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-N,N,alpha-trimethyl-, ethanedioate (1:1)
CID 3075836
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)
CID 6449750
{2-[(3,4-dimethoxyphenyl)sulfanyl]phenyl}-N,N-dimethylmethanamine
CID 826715
2-{2-[(3,4-Dimethoxyphenyl)sulfanyl]phenyl}-1-methylethylamine
CID 3075827
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
CID 3075833
1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine
CID 3075837
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine
CID 3075839

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid (CID 3075838) is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid is COc1ccc(Sc2ccccc2CC(C)N(C)C)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
The InChIKey is FKZWGKJVBHUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S.C2H2O4/c1-14(20(2)3)12-15-8-6-7-9-19(15)23-16-10-11-17(21-4)18(13-16)22-5;3-1(4)2(5)6/h6-11,13-14H,12H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid has a molecular weight of 421.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid is sourced from PubChem (CID 3075838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).