3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

C14H22N2S — CID 79541794

IUPAC3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCSc1cccc(NC(C)CC2CCCN2)c1
InChIInChI=1S/C14H22N2S/c1-11(9-12-6-4-8-15-12)16-13-5-3-7-14(10-13)17-2/h3,5,7,10-12,15-16H,4,6,8-9H2,1-2H3
InChIKeyJCSQVZYVEOOTLO-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.35
Rot. Bonds5

About 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (PubChem CID 79541794) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
PubChem CID79541794
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCSc1cccc(NC(C)CC2CCCN2)c1
InChIInChI=1S/C14H22N2S/c1-11(9-12-6-4-8-15-12)16-13-5-3-7-14(10-13)17-2/h3,5,7,10-12,15-16H,4,6,8-9H2,1-2H3
InChIKeyJCSQVZYVEOOTLO-UHFFFAOYSA-N
XLogP3.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540116
N-(1-pyrrolidin-2-ylpropan-2-yl)pyridin-3-amine
CID 79541111
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
N-[3-(1-piperidin-2-ylpropan-2-ylamino)phenyl]propanamide
CID 79537205
4-propan-2-yl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541004
4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363
2-fluoro-1-N-methyl-1-N-propan-2-yl-4-N-(1-pyrrolidin-2-ylpropan-2-yl)benzene-1,4-diamine
CID 79537461
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
2-methyl-N-(1-pyrrolidin-2-ylpropan-2-yl)-3H-benzimidazol-5-amine
CID 79540408
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 79540658
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
N-(1-methoxypropan-2-yl)-3-methylsulfanylaniline
CID 62534680

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The IUPAC name of 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (CID 79541794) is 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The canonical SMILES for 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is CSc1cccc(NC(C)CC2CCCN2)c1.
What is the InChIKey of 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The InChIKey is JCSQVZYVEOOTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11(9-12-6-4-8-15-12)16-13-5-3-7-14(10-13)17-2/h3,5,7,10-12,15-16H,4,6,8-9H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline has a molecular weight of 250.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 79541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).