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

C9H13NO2 — CID 142133641

IUPAC3,6-dimethoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CCC(OC)=CC(N)=C1
InChIInChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)6-7(10)5-8/h3,5-6H,4,10H2,1-2H3
InChIKeyVMRYVHPFAISBKR-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.29
Rot. Bonds2

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

3,6-dimethoxycyclohepta-1,3,6-trien-1-amine (PubChem CID 142133641) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name3,6-dimethoxycyclohepta-1,3,6-trien-1-amine
PubChem CID142133641
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3,6-dimethoxycyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CCC(OC)=CC(N)=C1
InChIInChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)6-7(10)5-8/h3,5-6H,4,10H2,1-2H3
InChIKeyVMRYVHPFAISBKR-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine (CID 142133641) is 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine is COC1=CCC(OC)=CC(N)=C1.
What is the InChIKey of 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine?
The InChIKey is VMRYVHPFAISBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)6-7(10)5-8/h3,5-6H,4,10H2,1-2H3.
What are the key properties of 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine?
3,6-dimethoxycyclohepta-1,3,6-trien-1-amine has a molecular weight of 167.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxycyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).