1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine

C17H27NOS — CID 106496760

IUPAC1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESCC(C)Cc1ccc(C(N)CSCC2CCCO2)cc1
InChIInChI=1S/C17H27NOS/c1-13(2)10-14-5-7-15(8-6-14)17(18)12-20-11-16-4-3-9-19-16/h5-8,13,16-17H,3-4,9-12,18H2,1-2H3
InChIKeyAQPZSFDGBYSKBZ-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine

1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine (PubChem CID 106496760) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
PubChem CID106496760
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
SMILESCC(C)Cc1ccc(C(N)CSCC2CCCO2)cc1
InChIInChI=1S/C17H27NOS/c1-13(2)10-14-5-7-15(8-6-14)17(18)12-20-11-16-4-3-9-19-16/h5-8,13,16-17H,3-4,9-12,18H2,1-2H3
InChIKeyAQPZSFDGBYSKBZ-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylmethylsulfanyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 64625982
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496906
2-[2-amino-2-[4-(2-methylpropyl)phenyl]ethyl]sulfanylethanol
CID 64614387
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119683065
2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
CID 106495466
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920
4-(2-aminopropyl)-N-(oxolan-2-ylmethyl)aniline
CID 143867362
2-[[2-(bromomethyl)-3-methylbutyl]sulfanylmethyl]oxolane
CID 106493716
1-[4-(2-methoxyethyl)phenyl]-3-(oxolan-2-yl)propan-1-amine
CID 65154898
N'-ethyl-1-(4-ethylphenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61434447
1-[4-(2-methylpropyl)phenyl]-2-(oxolan-3-yloxy)ethanamine
CID 63558840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine (CID 106496760) is 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine is CC(C)Cc1ccc(C(N)CSCC2CCCO2)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
The InChIKey is AQPZSFDGBYSKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-13(2)10-14-5-7-15(8-6-14)17(18)12-20-11-16-4-3-9-19-16/h5-8,13,16-17H,3-4,9-12,18H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine?
1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine has a molecular weight of 293.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 106496760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).