3,5-dimethoxycyclohepta-1,3,6-trien-1-amine

C9H13NO2 — CID 138711484

IUPAC3,5-dimethoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CC(OC)C=CC(N)=C1
InChIInChI=1S/C9H13NO2/c1-11-8-4-3-7(10)5-9(6-8)12-2/h3-6,8H,10H2,1-2H3
InChIKeyXUMFXGGNNQPGLW-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.94
Rot. Bonds2

About 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine

3,5-dimethoxycyclohepta-1,3,6-trien-1-amine (PubChem CID 138711484) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name3,5-dimethoxycyclohepta-1,3,6-trien-1-amine
PubChem CID138711484
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,5-dimethoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CC(OC)C=CC(N)=C1
InChIInChI=1S/C9H13NO2/c1-11-8-4-3-7(10)5-9(6-8)12-2/h3-6,8H,10H2,1-2H3
InChIKeyXUMFXGGNNQPGLW-UHFFFAOYSA-N
XLogP0.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine (CID 138711484) is 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine is COC1=CC(OC)C=CC(N)=C1.
What is the InChIKey of 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine?
The InChIKey is XUMFXGGNNQPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-11-8-4-3-7(10)5-9(6-8)12-2/h3-6,8H,10H2,1-2H3.
What are the key properties of 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine?
3,5-dimethoxycyclohepta-1,3,6-trien-1-amine has a molecular weight of 167.21 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxycyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 138711484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).