N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline

C13H20N2O2S — CID 115207328

IUPACN-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline
SMILESCOc1cc(SC)c(OC)cc1NCC1CNC1
InChIInChI=1S/C13H20N2O2S/c1-16-11-5-13(18-3)12(17-2)4-10(11)15-8-9-6-14-7-9/h4-5,9,14-15H,6-8H2,1-3H3
InChIKeyLBLXQNQUOFHXLF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.06
Rot. Bonds6

About N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline

N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline (PubChem CID 115207328) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline
PubChem CID115207328
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline
SMILESCOc1cc(SC)c(OC)cc1NCC1CNC1
InChIInChI=1S/C13H20N2O2S/c1-16-11-5-13(18-3)12(17-2)4-10(11)15-8-9-6-14-7-9/h4-5,9,14-15H,6-8H2,1-3H3
InChIKeyLBLXQNQUOFHXLF-UHFFFAOYSA-N
XLogP2.06
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azetidin-3-ylmethyl)-2-methoxy-4,5-dimethylaniline
CID 115207226
N'-(2,5-dimethoxy-4-methylsulfanylphenyl)methanediamine
CID 115225488
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
3-[(2,4,5-trimethoxyphenyl)methyl]azetidine
CID 16779967
1-(azetidin-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 115207558
N-[(3-aminocyclobutyl)methyl]-2-methoxy-4,5-dimethylaniline
CID 115213789
2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001680
3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine
CID 116962826
2,5-dimethoxy-4-methyl-N-(morpholin-2-ylmethyl)aniline
CID 115237476
3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
CID 113460318
2,4-dibromo-N-(cyclopentylmethyl)-5-methoxyaniline
CID 103412121

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline?
The IUPAC name of N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline (CID 115207328) is N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline?
The canonical SMILES for N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline is COc1cc(SC)c(OC)cc1NCC1CNC1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline?
The InChIKey is LBLXQNQUOFHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-16-11-5-13(18-3)12(17-2)4-10(11)15-8-9-6-14-7-9/h4-5,9,14-15H,6-8H2,1-3H3.
What are the key properties of N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline?
N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline has a molecular weight of 268.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline is sourced from PubChem (CID 115207328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).