2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine

C16H27NO — CID 70326322

IUPAC2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine
SMILESCC(C)(C)C1=CC=C(C2CCC(CCN)O2)CC1
InChIInChI=1S/C16H27NO/c1-16(2,3)13-6-4-12(5-7-13)15-9-8-14(18-15)10-11-17/h4,6,14-15H,5,7-11,17H2,1-3H3
InChIKeyBUCRWLFDNCGUKI-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.58
Rot. Bonds3

About 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine

2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine (PubChem CID 70326322) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine
PubChem CID70326322
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine
SMILESCC(C)(C)C1=CC=C(C2CCC(CCN)O2)CC1
InChIInChI=1S/C16H27NO/c1-16(2,3)13-6-4-12(5-7-13)15-9-8-14(18-15)10-11-17/h4,6,14-15H,5,7-11,17H2,1-3H3
InChIKeyBUCRWLFDNCGUKI-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine?
The IUPAC name of 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine (CID 70326322) is 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine?
The canonical SMILES for 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine is CC(C)(C)C1=CC=C(C2CCC(CCN)O2)CC1.
What is the InChIKey of 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine?
The InChIKey is BUCRWLFDNCGUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-16(2,3)13-6-4-12(5-7-13)15-9-8-14(18-15)10-11-17/h4,6,14-15H,5,7-11,17H2,1-3H3.
What are the key properties of 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine?
2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine has a molecular weight of 249.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxolan-2-yl]ethanamine is sourced from PubChem (CID 70326322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).