2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine

C10H13NO — CID 143176596

IUPAC2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine
SMILESCOC1=CC=C(CCN)C=C=C1
InChIInChI=1S/C10H13NO/c1-12-10-4-2-3-9(5-6-10)7-8-11/h3-6H,7-8,11H2,1H3
InChIKeyJGSVLBUHORSDID-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.52
Rot. Bonds3

About 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine

2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine (PubChem CID 143176596) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine
PubChem CID143176596
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine
SMILESCOC1=CC=C(CCN)C=C=C1
InChIInChI=1S/C10H13NO/c1-12-10-4-2-3-9(5-6-10)7-8-11/h3-6H,7-8,11H2,1H3
InChIKeyJGSVLBUHORSDID-UHFFFAOYSA-N
XLogP1.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine?
The IUPAC name of 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine (CID 143176596) is 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine.
What is the SMILES notation for 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine?
The canonical SMILES for 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine is COC1=CC=C(CCN)C=C=C1.
What is the InChIKey of 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine?
The InChIKey is JGSVLBUHORSDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-12-10-4-2-3-9(5-6-10)7-8-11/h3-6H,7-8,11H2,1H3.
What are the key properties of 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine?
2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine has a molecular weight of 163.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanamine is sourced from PubChem (CID 143176596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).