1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine

C9H14N2 — CID 90870542

IUPAC1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine
SMILESCNC1=CC(NC)C=CC=C1
InChIInChI=1S/C9H14N2/c1-10-8-5-3-4-6-9(7-8)11-2/h3-8,10-11H,1-2H3
InChIKeyYKAWLYVIMPABCO-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.80
Rot. Bonds2

About 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine

1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine (PubChem CID 90870542) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine
PubChem CID90870542
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine
SMILESCNC1=CC(NC)C=CC=C1
InChIInChI=1S/C9H14N2/c1-10-8-5-3-4-6-9(7-8)11-2/h3-8,10-11H,1-2H3
InChIKeyYKAWLYVIMPABCO-UHFFFAOYSA-N
XLogP0.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine (CID 90870542) is 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine is CNC1=CC(NC)C=CC=C1.
What is the InChIKey of 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine?
The InChIKey is YKAWLYVIMPABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-10-8-5-3-4-6-9(7-8)11-2/h3-8,10-11H,1-2H3.
What are the key properties of 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine?
1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine has a molecular weight of 150.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethylcyclohepta-1,4,6-triene-1,3-diamine is sourced from PubChem (CID 90870542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).