2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline

C16H19NO2S — CID 62772139

IUPAC2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
SMILESCc1cccc(CS(=O)(=O)CCc2ccccc2N)c1
InChIInChI=1S/C16H19NO2S/c1-13-5-4-6-14(11-13)12-20(18,19)10-9-15-7-2-3-8-16(15)17/h2-8,11H,9-10,12,17H2,1H3
InChIKeyRJBZIFDTGKOLJF-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline

2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline (PubChem CID 62772139) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
PubChem CID62772139
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
SMILESCc1cccc(CS(=O)(=O)CCc2ccccc2N)c1
InChIInChI=1S/C16H19NO2S/c1-13-5-4-6-14(11-13)12-20(18,19)10-9-15-7-2-3-8-16(15)17/h2-8,11H,9-10,12,17H2,1H3
InChIKeyRJBZIFDTGKOLJF-UHFFFAOYSA-N
XLogP2.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylsulfonylethyl)aniline
CID 62496096
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 62769862
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
2-[2-(3-methylbutylsulfonyl)ethyl]aniline
CID 107751691
2-[[2-(3-methylphenyl)ethylamino]methyl]aniline
CID 66418651
3-(2-aminophenyl)-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314321
2,2-dimethyl-5-[(3-methylphenyl)methylsulfonyl]pentan-1-amine
CID 65263400
2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383822
2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 63660631
2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446202
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
CID 62766412

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline?
The IUPAC name of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline (CID 62772139) is 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline?
The canonical SMILES for 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline is Cc1cccc(CS(=O)(=O)CCc2ccccc2N)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline?
The InChIKey is RJBZIFDTGKOLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13-5-4-6-14(11-13)12-20(18,19)10-9-15-7-2-3-8-16(15)17/h2-8,11H,9-10,12,17H2,1H3.
What are the key properties of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline?
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline is sourced from PubChem (CID 62772139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).