2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline

C12H18N2S — CID 106637178

IUPAC2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCSc1ccccc1NCC1CCCN1
InChIInChI=1S/C12H18N2S/c1-15-12-7-3-2-6-11(12)14-9-10-5-4-8-13-10/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3
InChIKeyUUDRAFQDZMCAOF-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.57
Rot. Bonds4

About 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline

2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106637178) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106637178
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCSc1ccccc1NCC1CCCN1
InChIInChI=1S/C12H18N2S/c1-15-12-7-3-2-6-11(12)14-9-10-5-4-8-13-10/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3
InChIKeyUUDRAFQDZMCAOF-UHFFFAOYSA-N
XLogP2.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
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2-(ethoxymethyl)-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637775
N-(2-methylsulfanylphenyl)-2-piperidin-2-ylethanesulfonamide
CID 107642155
2-piperidin-1-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106636550
2-[(2-fluoro-6-methylsulfanylphenyl)methyl]pyrrolidine
CID 117324200
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
CID 104952378
N-(pyrrolidin-2-ylmethyl)-1-benzofuran-3-amine
CID 115208111
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
2-phenoxy-N-(piperidin-2-ylmethyl)aniline
CID 106632819
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfanylaniline
CID 43683283
N-[[(2S)-pyrrolidin-2-yl]methyl]hydroxylamine
CID 91407987

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106637178) is 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline is CSc1ccccc1NCC1CCCN1.
What is the InChIKey of 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is UUDRAFQDZMCAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-15-12-7-3-2-6-11(12)14-9-10-5-4-8-13-10/h2-3,6-7,10,13-14H,4-5,8-9H2,1H3.
What are the key properties of 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 222.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106637178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).