2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine

C19H31NOS — CID 83974980

IUPAC2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine
SMILESCCOc1ccc(C(C)(C)C)cc1C(CN)C1CCSCC1
InChIInChI=1S/C19H31NOS/c1-5-21-18-7-6-15(19(2,3)4)12-16(18)17(13-20)14-8-10-22-11-9-14/h6-7,12,14,17H,5,8-11,13,20H2,1-4H3
InChIKeyLRTNKYQVAPLWGZ-UHFFFAOYSA-N
MW321.53 g/mol
LogP4.57
Rot. Bonds5

About 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine

2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine (PubChem CID 83974980) has the molecular formula C19H31NOS and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine
PubChem CID83974980
Molecular FormulaC19H31NOS
Molecular Weight321.53 g/mol
Exact Mass321.21
IUPAC Name2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine
SMILESCCOc1ccc(C(C)(C)C)cc1C(CN)C1CCSCC1
InChIInChI=1S/C19H31NOS/c1-5-21-18-7-6-15(19(2,3)4)12-16(18)17(13-20)14-8-10-22-11-9-14/h6-7,12,14,17H,5,8-11,13,20H2,1-4H3
InChIKeyLRTNKYQVAPLWGZ-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine
CID 83973833
2-cyclohexyl-2-(2-ethoxy-5-methylphenyl)ethanamine
CID 83974493
2-(2-ethoxy-5-fluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)ethanamine
CID 83974722
[4-[2-amino-1-(2-ethoxyphenyl)ethyl]cyclohexyl]methanol
CID 83974412
2-(5-chloro-2-ethoxyphenyl)-2-[1-(2-methylpropyl)piperidin-4-yl]ethanamine
CID 83974680
2-cyclopentyl-2-(3,4-diethoxyphenyl)ethanamine
CID 83973829
2-[4-[2-amino-1-(5-chloro-2-ethoxyphenyl)ethyl]piperidin-1-yl]ethanol
CID 83974682
2-(2-ethoxyphenyl)-2-(1-methylpiperidin-4-yl)ethanamine
CID 83974398
2-(5-tert-butyl-2-ethoxyphenyl)-3-pyridin-4-ylpropan-1-amine
CID 83974992
2-(5-tert-butyl-2-ethoxyphenyl)-3-pyridin-2-ylpropan-1-amine
CID 83974993
4-(5-tert-butyl-2-ethoxyphenyl)butan-1-amine
CID 83935499
2-(2-ethoxyphenyl)-2-[1-(2-methylpropyl)piperidin-4-yl]ethanamine
CID 83974409

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine (CID 83974980) is 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine is CCOc1ccc(C(C)(C)C)cc1C(CN)C1CCSCC1.
What is the InChIKey of 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is LRTNKYQVAPLWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NOS/c1-5-21-18-7-6-15(19(2,3)4)12-16(18)17(13-20)14-8-10-22-11-9-14/h6-7,12,14,17H,5,8-11,13,20H2,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine?
2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 321.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-ethoxyphenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 83974980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).