2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine

C17H27NS — CID 80622254

IUPAC2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine
SMILESCNC(Cc1ccc(C(C)(C)C)cc1)C1CCCS1
InChIInChI=1S/C17H27NS/c1-17(2,3)14-9-7-13(8-10-14)12-15(18-4)16-6-5-11-19-16/h7-10,15-16,18H,5-6,11-12H2,1-4H3
InChIKeyKQOIYYHJLWRMOQ-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.01
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine

2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine (PubChem CID 80622254) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine
PubChem CID80622254
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine
SMILESCNC(Cc1ccc(C(C)(C)C)cc1)C1CCCS1
InChIInChI=1S/C17H27NS/c1-17(2,3)14-9-7-13(8-10-14)12-15(18-4)16-6-5-11-19-16/h7-10,15-16,18H,5-6,11-12H2,1-4H3
InChIKeyKQOIYYHJLWRMOQ-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine (CID 80622254) is 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine is CNC(Cc1ccc(C(C)(C)C)cc1)C1CCCS1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine?
The InChIKey is KQOIYYHJLWRMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-17(2,3)14-9-7-13(8-10-14)12-15(18-4)16-6-5-11-19-16/h7-10,15-16,18H,5-6,11-12H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine?
2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-methyl-1-(thiolan-2-yl)ethanamine is sourced from PubChem (CID 80622254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).