2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline

C16H19NO2S — CID 79146474

IUPAC2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline
SMILESCOc1ccc(CSc2cccc(C)c2N)cc1OC
InChIInChI=1S/C16H19NO2S/c1-11-5-4-6-15(16(11)17)20-10-12-7-8-13(18-2)14(9-12)19-3/h4-9H,10,17H2,1-3H3
InChIKeyMRHXDQNHHISYPV-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.89
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline

2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline (PubChem CID 79146474) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline
PubChem CID79146474
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline
SMILESCOc1ccc(CSc2cccc(C)c2N)cc1OC
InChIInChI=1S/C16H19NO2S/c1-11-5-4-6-15(16(11)17)20-10-12-7-8-13(18-2)14(9-12)19-3/h4-9H,10,17H2,1-3H3
InChIKeyMRHXDQNHHISYPV-UHFFFAOYSA-N
XLogP3.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.89
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-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
2-amino-4-[(2-methoxyphenyl)sulfanylmethyl]phenol
CID 61296158
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline
CID 80663090
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
2-[(4-imidazol-1-ylphenyl)methylsulfanyl]-6-methylaniline
CID 79130354

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline (CID 79146474) is 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline is COc1ccc(CSc2cccc(C)c2N)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline?
The InChIKey is MRHXDQNHHISYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-5-4-6-15(16(11)17)20-10-12-7-8-13(18-2)14(9-12)19-3/h4-9H,10,17H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline?
2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79146474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).