2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline

C16H20N2OS — CID 10085525

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline
SMILESCOc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIInChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
InChIKeyHYOCZQPMJUZYKD-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline (PubChem CID 10085525) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline
PubChem CID10085525
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline
SMILESCOc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIInChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
InChIKeyHYOCZQPMJUZYKD-UHFFFAOYSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-5-fluorobenzenamine
CID 24749952
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-5-fluoro-benzenamine
CID 24749837
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
3-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-1-propanol
CID 24748795
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine
CID 24748888
2-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-ethanol
CID 24748794
2-(2-((Dimethylamino)methyl)-4-(methoxy)phenylthio)benzenamine
CID 24749953
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
CID 24748883
2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
CID 24748982
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
CID 24750084
1-[2-(4-Methoxyphenyl)sulfanyl-5-methylphenyl]piperazine
CID 9901423

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline (CID 10085525) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline is COc1ccc(Sc2ccccc2CN(C)C)c(N)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline?
The InChIKey is HYOCZQPMJUZYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline has a molecular weight of 288.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxyaniline is sourced from PubChem (CID 10085525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).