2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine

C17H27NO2 — CID 94700355

IUPAC2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine
SMILESCc1ccc(C(C)(C)C)cc1C1(CCN)OCCCO1
InChIInChI=1S/C17H27NO2/c1-13-6-7-14(16(2,3)4)12-15(13)17(8-9-18)19-10-5-11-20-17/h6-7,12H,5,8-11,18H2,1-4H3
InChIKeyJOSCAPDABUQYFW-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.23
Rot. Bonds3

About 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine

2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine (PubChem CID 94700355) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine
PubChem CID94700355
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine
SMILESCc1ccc(C(C)(C)C)cc1C1(CCN)OCCCO1
InChIInChI=1S/C17H27NO2/c1-13-6-7-14(16(2,3)4)12-15(13)17(8-9-18)19-10-5-11-20-17/h6-7,12H,5,8-11,18H2,1-4H3
InChIKeyJOSCAPDABUQYFW-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
The IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine (CID 94700355) is 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine.
What is the SMILES notation for 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
The canonical SMILES for 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine is Cc1ccc(C(C)(C)C)cc1C1(CCN)OCCCO1.
What is the InChIKey of 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
The InChIKey is JOSCAPDABUQYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13-6-7-14(16(2,3)4)12-15(13)17(8-9-18)19-10-5-11-20-17/h6-7,12H,5,8-11,18H2,1-4H3.
What are the key properties of 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine?
2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2-methylphenyl)-1,3-dioxan-2-yl]ethanamine is sourced from PubChem (CID 94700355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).