N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid

C21H25NO4S — CID 23723193

IUPACN,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid
SMILESCN(C)Cc1ccccc1Sc1ccc2c(c1)CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C19H23NS.C2H2O4/c1-20(2)14-17-9-5-6-10-19(17)21-18-12-11-15-7-3-4-8-16(15)13-18;3-1(4)2(5)6/h5-6,9-13H,3-4,7-8,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJSBDTFFOWHRZRC-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.93
Rot. Bonds4

About N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid

N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid (PubChem CID 23723193) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid
PubChem CID23723193
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid
SMILESCN(C)Cc1ccccc1Sc1ccc2c(c1)CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C19H23NS.C2H2O4/c1-20(2)14-17-9-5-6-10-19(17)21-18-12-11-15-7-3-4-8-16(15)13-18;3-1(4)2(5)6/h5-6,9-13H,3-4,7-8,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJSBDTFFOWHRZRC-UHFFFAOYSA-N
XLogP3.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 5470154
N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine
CID 7107406
N,N-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid
CID 67615874
N,N-dimethyl-1-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]methanamine;oxalic acid
CID 162321319
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CID 17367043
1-[(4-Methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 126477242
N,N-dimethyl-4-(9H-thioxanthen-9-yl)butan-1-amine;oxalic acid
CID 254220
1-[(2-Methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 17367061
1-Benzyl-3-(4-methylphenyl)sulfanylpyrrolidine;oxalic acid
CID 20217888
N-methyl-4-naphthalen-2-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 70090035
N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 70091397

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid?
The IUPAC name of N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid (CID 23723193) is N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid?
The canonical SMILES for N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid is CN(C)Cc1ccccc1Sc1ccc2c(c1)CCCC2.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid?
The InChIKey is JSBDTFFOWHRZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS.C2H2O4/c1-20(2)14-17-9-5-6-10-19(17)21-18-12-11-15-7-3-4-8-16(15)13-18;3-1(4)2(5)6/h5-6,9-13H,3-4,7-8,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid?
N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid has a molecular weight of 387.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)phenyl]methanamine;oxalic acid is sourced from PubChem (CID 23723193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).