1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine

C18H29NS — CID 166918054

IUPAC1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine
SMILESCCc1ccc(CN2CCC(CSCC(C)C)C2)cc1
InChIInChI=1S/C18H29NS/c1-4-16-5-7-17(8-6-16)11-19-10-9-18(12-19)14-20-13-15(2)3/h5-8,15,18H,4,9-14H2,1-3H3
InChIKeyBCZRKTANWKZQOT-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.46
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine

1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine (PubChem CID 166918054) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine
PubChem CID166918054
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine
SMILESCCc1ccc(CN2CCC(CSCC(C)C)C2)cc1
InChIInChI=1S/C18H29NS/c1-4-16-5-7-17(8-6-16)11-19-10-9-18(12-19)14-20-13-15(2)3/h5-8,15,18H,4,9-14H2,1-3H3
InChIKeyBCZRKTANWKZQOT-UHFFFAOYSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine
CID 80689924
3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane
CID 153395711
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]propan-2-amine
CID 83986159
3-ethyl-1-[(4-methylphenyl)methyl]pyrrolidine
CID 144719735
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylpropan-2-amine
CID 83986174
1-(1-benzylpyrrolidin-3-yl)-N-ethylpropan-2-amine
CID 83980661
4-bromo-1-[(4-ethylphenyl)methyl]piperidine
CID 80679591
3-chloro-1-[(4-ethylphenyl)methyl]piperidine
CID 63386785
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
N-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63492552

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine (CID 166918054) is 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine is CCc1ccc(CN2CCC(CSCC(C)C)C2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine?
The InChIKey is BCZRKTANWKZQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-4-16-5-7-17(8-6-16)11-19-10-9-18(12-19)14-20-13-15(2)3/h5-8,15,18H,4,9-14H2,1-3H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine?
1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine has a molecular weight of 291.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 166918054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).