N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline

C13H20N2S — CID 115207424

IUPACN-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline
SMILESCCSc1ccc(N(C)CC2CNC2)cc1
InChIInChI=1S/C13H20N2S/c1-3-16-13-6-4-12(5-7-13)15(2)10-11-8-14-9-11/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyRPJCXPNXQRPSCA-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.45
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline

N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline (PubChem CID 115207424) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline
PubChem CID115207424
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline
SMILESCCSc1ccc(N(C)CC2CNC2)cc1
InChIInChI=1S/C13H20N2S/c1-3-16-13-6-4-12(5-7-13)15(2)10-11-8-14-9-11/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyRPJCXPNXQRPSCA-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[azetidin-3-ylmethyl(methyl)amino]phenol
CID 84664189
N-(4-ethylsulfanylphenyl)-N-methylazetidine-3-carboxamide
CID 115158779
N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline
CID 115207423
4-ethylsulfanyl-N-methyl-N-(morpholin-3-ylmethyl)aniline
CID 115237955
N-(azetidin-3-ylmethyl)-6-methoxy-N-methylnaphthalen-2-amine
CID 115207468
2-(4-ethylsulfanyl-N-methylanilino)ethanol
CID 115216147
4-ethylsulfanyl-N-(methoxymethyl)-N-methylaniline
CID 115258403
N-(azetidin-3-ylmethyl)-4-fluoro-N,3-dimethylaniline
CID 115207341
N-(azetidin-3-ylmethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115207340
N-(azetidin-3-ylmethyl)-3-ethyl-N-methylaniline
CID 84672641
4-ethylsulfanyl-N-(hydrazinylmethyl)-N-methylaniline
CID 115260655
4-ethylsulfanyl-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210239

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline?
The IUPAC name of N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline (CID 115207424) is N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline?
The canonical SMILES for N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline is CCSc1ccc(N(C)CC2CNC2)cc1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline?
The InChIKey is RPJCXPNXQRPSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-16-13-6-4-12(5-7-13)15(2)10-11-8-14-9-11/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline?
N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline has a molecular weight of 236.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-4-ethylsulfanyl-N-methylaniline is sourced from PubChem (CID 115207424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).