3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline

C12H18N2OS — CID 102820443

IUPAC3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SC[C@H]1CCCN1
InChIInChI=1S/C12H18N2OS/c1-15-11-7-9(13)4-5-12(11)16-8-10-3-2-6-14-10/h4-5,7,10,14H,2-3,6,8,13H2,1H3/t10-/m1/s1
InChIKeyPQQURKJWUKCRNB-SNVBAGLBSA-N
MW238.36 g/mol
LogP2.12
Rot. Bonds4

About 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline

3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline (PubChem CID 102820443) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
PubChem CID102820443
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SC[C@H]1CCCN1
InChIInChI=1S/C12H18N2OS/c1-15-11-7-9(13)4-5-12(11)16-8-10-3-2-6-14-10/h4-5,7,10,14H,2-3,6,8,13H2,1H3/t10-/m1/s1
InChIKeyPQQURKJWUKCRNB-SNVBAGLBSA-N
XLogP2.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
CID 82840688
3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462
4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820415
3-methoxy-4-(2-pyrrolidin-2-ylethoxy)aniline
CID 67304202
2-[(3,4-dimethoxyphenyl)sulfanylmethyl]piperidine
CID 117033099
(2R)-2-[(2,4-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 102820293
4-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methoxyaniline
CID 79830622
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
(2R)-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyrrolidine
CID 107781606
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline (CID 102820443) is 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline is COc1cc(N)ccc1SC[C@H]1CCCN1.
What is the InChIKey of 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
The InChIKey is PQQURKJWUKCRNB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-15-11-7-9(13)4-5-12(11)16-8-10-3-2-6-14-10/h4-5,7,10,14H,2-3,6,8,13H2,1H3/t10-/m1/s1.
What are the key properties of 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline?
3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline has a molecular weight of 238.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 102820443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).