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

C20H25NO5S — CID 3075836

IUPAC1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid
SMILESCOc1ccc(Sc2ccccc2CC(C)N(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NOS.C2H2O4/c1-14(19(2)3)13-15-7-5-6-8-18(15)21-17-11-9-16(20-4)10-12-17;3-1(4)2(5)6/h5-12,14H,13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLHUKKPCEPBLUMR-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.49
Rot. Bonds6

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

1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid (PubChem CID 3075836) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid
PubChem CID3075836
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid
SMILESCOc1ccc(Sc2ccccc2CC(C)N(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NOS.C2H2O4/c1-14(19(2)3)13-15-7-5-6-8-18(15)21-17-11-9-16(20-4)10-12-17;3-1(4)2(5)6/h5-12,14H,13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyLHUKKPCEPBLUMR-UHFFFAOYSA-N
XLogP3.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.49
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

4-{[2-(2-Aminopropyl)phenyl]sulfanyl}phenol
CID 11958771
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-((3,4-dimethoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075832
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,N,alpha-trimethyl-, hydrochloride
CID 3075834
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N,alpha-trimethyl-, ethanedioate (1:1)
CID 3075838
Oxalic acid--3-(11H-dibenzo[b,f][1,4]oxathiepin-11-yl)-N,N-dimethylpropan-1-amine (1/1)
CID 12930960
N-{2-[(4-methoxyphenyl)sulfanyl]benzyl}-N,N-dimethylamine
CID 826342
1-[2-(4-methoxyphenyl)sulfanylphenyl]-N-methylpropan-2-amine
CID 3075831
1-[2-(2-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine
CID 3075835
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-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid (CID 3075836) is 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid is COc1ccc(Sc2ccccc2CC(C)N(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
The InChIKey is LHUKKPCEPBLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS.C2H2O4/c1-14(19(2)3)13-15-7-5-6-8-18(15)21-17-11-9-16(20-4)10-12-17;3-1(4)2(5)6/h5-12,14H,13H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid?
1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid has a molecular weight of 391.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)sulfanylphenyl]-N,N-dimethylpropan-2-amine;oxalic acid is sourced from PubChem (CID 3075836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).