3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline

C16H20N2O2S — CID 62972038

IUPAC3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
SMILESCCS(=O)(=O)c1ccc(N(C)c2cccc(CN)c2)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-21(19,20)16-9-7-14(8-10-16)18(2)15-6-4-5-13(11-15)12-17/h4-11H,3,12,17H2,1-2H3
InChIKeyMQICMNLBRRDRMU-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.71
Rot. Bonds5

About 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline

3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline (PubChem CID 62972038) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
PubChem CID62972038
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
SMILESCCS(=O)(=O)c1ccc(N(C)c2cccc(CN)c2)cc1
InChIInChI=1S/C16H20N2O2S/c1-3-21(19,20)16-9-7-14(8-10-16)18(2)15-6-4-5-13(11-15)12-17/h4-11H,3,12,17H2,1-2H3
InChIKeyMQICMNLBRRDRMU-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline?
The IUPAC name of 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline (CID 62972038) is 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline.
What is the SMILES notation for 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline?
The canonical SMILES for 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline is CCS(=O)(=O)c1ccc(N(C)c2cccc(CN)c2)cc1.
What is the InChIKey of 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline?
The InChIKey is MQICMNLBRRDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-21(19,20)16-9-7-14(8-10-16)18(2)15-6-4-5-13(11-15)12-17/h4-11H,3,12,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline?
3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline has a molecular weight of 304.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline is sourced from PubChem (CID 62972038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).