7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine

C9H14N2O — CID 146522384

IUPAC7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine
SMILESCOC1=CC=CC(C)(N)C=C1N
InChIInChI=1S/C9H14N2O/c1-9(11)5-3-4-8(12-2)7(10)6-9/h3-6H,10-11H2,1-2H3
InChIKeyCROMACUTQXYEPY-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.65
Rot. Bonds1

About 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine

7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine (PubChem CID 146522384) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine.

Molecular Properties

Compound Name7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine
PubChem CID146522384
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine
SMILESCOC1=CC=CC(C)(N)C=C1N
InChIInChI=1S/C9H14N2O/c1-9(11)5-3-4-8(12-2)7(10)6-9/h3-6H,10-11H2,1-2H3
InChIKeyCROMACUTQXYEPY-UHFFFAOYSA-N
XLogP0.65
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine?
The IUPAC name of 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine (CID 146522384) is 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine.
What is the SMILES notation for 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine?
The canonical SMILES for 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine is COC1=CC=CC(C)(N)C=C1N.
What is the InChIKey of 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine?
The InChIKey is CROMACUTQXYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(11)5-3-4-8(12-2)7(10)6-9/h3-6H,10-11H2,1-2H3.
What are the key properties of 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine?
7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine has a molecular weight of 166.22 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methylcyclohepta-1,4,6-triene-1,3-diamine is sourced from PubChem (CID 146522384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).