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

C20H25NO6S — CID 3075832

IUPAC1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid
SMILESCNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO2S.C2H2O4/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4;3-1(4)2(5)6/h5-10,12-13,19H,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyIZVOQFDSHGDWSI-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.16
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid (PubChem CID 3075832) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid
PubChem CID3075832
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid
SMILESCNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO2S.C2H2O4/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4;3-1(4)2(5)6/h5-10,12-13,19H,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyIZVOQFDSHGDWSI-UHFFFAOYSA-N
XLogP3.16
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylmethanamine
CID 11948846
CID 16341225
CID 16341225
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-((4-methoxyphenyl)thio)-N,alpha-dimethyl-, hydrochloride
CID 3075830
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-N,N,alpha-trimethyl-, ethanedioate (1:1)
CID 3075836
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N,alpha-trimethyl-, ethanedioate (1:1)
CID 3075838
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N-methyl-, (Z)-2-butenedioate (1:1)
CID 6449750
N-{2-[(3,4-dimethoxyphenyl)sulfanyl]benzyl}-N-methylamine
CID 827373
2-{2-[(3,4-Dimethoxyphenyl)sulfanyl]phenyl}-1-methylethylamine
CID 3075827
1-[2-(4-methoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
CID 3075831
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
CID 3075833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid (CID 3075832) is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid is CNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid?
The InChIKey is IZVOQFDSHGDWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S.C2H2O4/c1-13(19-2)11-14-7-5-6-8-18(14)22-15-9-10-16(20-3)17(12-15)21-4;3-1(4)2(5)6/h5-10,12-13,19H,11H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid?
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid has a molecular weight of 407.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine;oxalic acid is sourced from PubChem (CID 3075832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).