4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline

C13H20N2S — CID 115208091

IUPAC4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCSc1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C13H20N2S/c1-2-16-13-7-5-11(6-8-13)15-10-12-4-3-9-14-12/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyUCXMAIOWLRFKGZ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.96
Rot. Bonds5

About 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline

4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 115208091) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID115208091
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCSc1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C13H20N2S/c1-2-16-13-7-5-11(6-8-13)15-10-12-4-3-9-14-12/h5-8,12,14-15H,2-4,9-10H2,1H3
InChIKeyUCXMAIOWLRFKGZ-UHFFFAOYSA-N
XLogP2.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfanyl-N-(2-piperidin-2-ylethyl)aniline
CID 115211012
4-cyclopentylsulfanyl-N-(piperidin-2-ylmethyl)aniline
CID 106633430
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
4-(1-fluoroethyl)-N-(piperidin-2-ylmethyl)aniline
CID 115041678
4-ethylsulfanyl-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210239
4-(pyrrolidin-2-ylmethylamino)benzoic acid
CID 106636873
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876
[4-(pyrrolidin-2-ylmethylamino)phenyl]urea
CID 106637716
4-(2-fluoropropan-2-yl)-N-(piperidin-2-ylmethyl)aniline
CID 115054169
N-[4-(pyrrolidin-2-ylmethylsulfanyl)phenyl]acetamide
CID 82297605
1-(4-ethylsulfanylphenyl)-2-piperidin-2-ylethanone
CID 116917154
methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
CID 67666043

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline (CID 115208091) is 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline is CCSc1ccc(NCC2CCCN2)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is UCXMAIOWLRFKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-16-13-7-5-11(6-8-13)15-10-12-4-3-9-14-12/h5-8,12,14-15H,2-4,9-10H2,1H3.
What are the key properties of 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline?
4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 236.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 115208091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).