3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline

C18H23NO3S — CID 72695571

IUPAC3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(N)c1
InChIInChI=1S/C18H23NO3S/c1-13-10-17(22-8-5-9-23(3,20)21)11-14(2)18(13)15-6-4-7-16(19)12-15/h4,6-7,10-12H,5,8-9,19H2,1-3H3
InChIKeyJFIRYOOGPOIPSR-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.37
Rot. Bonds6

About 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline

3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline (PubChem CID 72695571) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
PubChem CID72695571
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(N)c1
InChIInChI=1S/C18H23NO3S/c1-13-10-17(22-8-5-9-23(3,20)21)11-14(2)18(13)15-6-4-7-16(19)12-15/h4,6-7,10-12H,5,8-9,19H2,1-3H3
InChIKeyJFIRYOOGPOIPSR-UHFFFAOYSA-N
XLogP3.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934
3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde
CID 59342563
6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
CID 141318546
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1,1-dioxo-4H-1,2,6-thiadiazin-3-one
CID 151834663
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
CID 144792078

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline?
The IUPAC name of 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline (CID 72695571) is 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline.
What is the SMILES notation for 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline?
The canonical SMILES for 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(N)c1.
What is the InChIKey of 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline?
The InChIKey is JFIRYOOGPOIPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-10-17(22-8-5-9-23(3,20)21)11-14(2)18(13)15-6-4-7-16(19)12-15/h4,6-7,10-12H,5,8-9,19H2,1-3H3.
What are the key properties of 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline?
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline has a molecular weight of 333.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline is sourced from PubChem (CID 72695571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).