1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine

C19H31NS — CID 146523056

IUPAC1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine
SMILESCSCC(C)c1cc(N2CCCC2)c(C(C)(C)C)cc1C
InChIInChI=1S/C19H31NS/c1-14-11-17(19(3,4)5)18(20-9-7-8-10-20)12-16(14)15(2)13-21-6/h11-12,15H,7-10,13H2,1-6H3
InChIKeyBKHZKZBXNQOHMW-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.36
Rot. Bonds4

About 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine

1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine (PubChem CID 146523056) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine
PubChem CID146523056
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine
SMILESCSCC(C)c1cc(N2CCCC2)c(C(C)(C)C)cc1C
InChIInChI=1S/C19H31NS/c1-14-11-17(19(3,4)5)18(20-9-7-8-10-20)12-16(14)15(2)13-21-6/h11-12,15H,7-10,13H2,1-6H3
InChIKeyBKHZKZBXNQOHMW-UHFFFAOYSA-N
XLogP5.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-5-chloro-2-fluoro-4-(1-methylsulfanylpropan-2-yl)benzene
CID 146522765
1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine
CID 146228552
1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)propan-2-amine
CID 170864539
2-(5-methyl-2-piperidin-1-ylphenyl)propan-2-ol
CID 117339104
4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
CID 158091372
2-(5-methyl-2-piperidin-1-ylphenyl)propan-1-ol
CID 117339041
2,5-dimethyl-4-pyrrolidin-1-ylaniline
CID 30029920
1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol
CID 90918252
5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 974356
2-(5-methoxy-2-pyrrolidin-1-ylphenyl)propan-1-amine
CID 117341151
1-(2,4,5-tripyrrolidin-1-ylphenyl)pyrrolidine
CID 86233327
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
CID 146248928

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine (CID 146523056) is 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine is CSCC(C)c1cc(N2CCCC2)c(C(C)(C)C)cc1C.
What is the InChIKey of 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine?
The InChIKey is BKHZKZBXNQOHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-14-11-17(19(3,4)5)18(20-9-7-8-10-20)12-16(14)15(2)13-21-6/h11-12,15H,7-10,13H2,1-6H3.
What are the key properties of 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine?
1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine has a molecular weight of 305.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-methyl-5-(1-methylsulfanylpropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 146523056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).