3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline

C13H20N2O2S — CID 114015336

IUPAC3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
SMILESCOc1cc(N)ccc1S(=O)CCN1CCCC1
InChIInChI=1S/C13H20N2O2S/c1-17-12-10-11(14)4-5-13(12)18(16)9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9,14H2,1H3
InChIKeyRKANCYLNMSHXLL-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.48
Rot. Bonds5

About 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline

3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline (PubChem CID 114015336) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
PubChem CID114015336
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
SMILESCOc1cc(N)ccc1S(=O)CCN1CCCC1
InChIInChI=1S/C13H20N2O2S/c1-17-12-10-11(14)4-5-13(12)18(16)9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9,14H2,1H3
InChIKeyRKANCYLNMSHXLL-UHFFFAOYSA-N
XLogP1.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-propylsulfinylaniline
CID 81194743
4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81207679
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline?
The IUPAC name of 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline (CID 114015336) is 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline.
What is the SMILES notation for 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline?
The canonical SMILES for 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline is COc1cc(N)ccc1S(=O)CCN1CCCC1.
What is the InChIKey of 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline?
The InChIKey is RKANCYLNMSHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-17-12-10-11(14)4-5-13(12)18(16)9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9,14H2,1H3.
What are the key properties of 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline?
3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline has a molecular weight of 268.38 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline is sourced from PubChem (CID 114015336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).