2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine

C11H17NO — CID 143509550

IUPAC2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine
SMILESCC1=CCC(C)=C(OCCN)C=C1
InChIInChI=1S/C11H17NO/c1-9-3-5-10(2)11(6-4-9)13-8-7-12/h3-4,6H,5,7-8,12H2,1-2H3
InChIKeyAJEVJKLJPAQRFZ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.14
Rot. Bonds3

About 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine

2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine (PubChem CID 143509550) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine.

Molecular Properties

Compound Name2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine
PubChem CID143509550
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine
SMILESCC1=CCC(C)=C(OCCN)C=C1
InChIInChI=1S/C11H17NO/c1-9-3-5-10(2)11(6-4-9)13-8-7-12/h3-4,6H,5,7-8,12H2,1-2H3
InChIKeyAJEVJKLJPAQRFZ-UHFFFAOYSA-N
XLogP2.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine?
The IUPAC name of 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine (CID 143509550) is 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine.
What is the SMILES notation for 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine?
The canonical SMILES for 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine is CC1=CCC(C)=C(OCCN)C=C1.
What is the InChIKey of 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine?
The InChIKey is AJEVJKLJPAQRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9-3-5-10(2)11(6-4-9)13-8-7-12/h3-4,6H,5,7-8,12H2,1-2H3.
What are the key properties of 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine?
2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine has a molecular weight of 179.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine is sourced from PubChem (CID 143509550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).