N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline

C16H20N2O2S — CID 60871436

IUPACN-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2cccc(CN)c2)cc1
InChIInChI=1S/C16H20N2O2S/c1-2-21(19,20)16-8-6-15(7-9-16)18-12-14-5-3-4-13(10-14)11-17/h3-10,18H,2,11-12,17H2,1H3
InChIKeyBMDGHGQTUHRHLN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.55
Rot. Bonds6

About N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline

N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline (PubChem CID 60871436) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline
PubChem CID60871436
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2cccc(CN)c2)cc1
InChIInChI=1S/C16H20N2O2S/c1-2-21(19,20)16-8-6-15(7-9-16)18-12-14-5-3-4-13(10-14)11-17/h3-10,18H,2,11-12,17H2,1H3
InChIKeyBMDGHGQTUHRHLN-UHFFFAOYSA-N
XLogP2.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethylsulfonylanilino)methyl]phenol
CID 43689674
N-[[3-(aminomethyl)phenyl]methyl]-4-propylaniline
CID 115212901
3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide
CID 133312538
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
4-[(4-ethylsulfonylanilino)methyl]-2-fluorophenol
CID 107685446
N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 79671646
N-[[3-(aminomethyl)phenyl]methyl]pyridin-4-amine
CID 43589478
3-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
CID 62972038
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
CID 61004280
N-[[3-(aminomethyl)phenyl]methyl]naphthalen-2-amine
CID 115212943
N-[[3-(aminomethyl)phenyl]methyl]-3-fluoroaniline
CID 105488137
methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
CID 118910720

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline (CID 60871436) is N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCc2cccc(CN)c2)cc1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline?
The InChIKey is BMDGHGQTUHRHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-21(19,20)16-8-6-15(7-9-16)18-12-14-5-3-4-13(10-14)11-17/h3-10,18H,2,11-12,17H2,1H3.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline?
N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline has a molecular weight of 304.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 60871436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).