(E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine

C10H13N — CID 138700357

IUPAC(E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine
SMILESCN/C=C/C1=CC=CCC=C1
InChIInChI=1S/C10H13N/c1-11-9-8-10-6-4-2-3-5-7-10/h2,4-9,11H,3H2,1H3/b9-8+
InChIKeyPLIKBUQUSBJHBF-CMDGGOBGSA-N
MW147.22 g/mol
LogP2.16
Rot. Bonds2

About (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine

(E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine (PubChem CID 138700357) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine.

Molecular Properties

Compound Name(E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine
PubChem CID138700357
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name(E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine
SMILESCN/C=C/C1=CC=CCC=C1
InChIInChI=1S/C10H13N/c1-11-9-8-10-6-4-2-3-5-7-10/h2,4-9,11H,3H2,1H3/b9-8+
InChIKeyPLIKBUQUSBJHBF-CMDGGOBGSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine?
The IUPAC name of (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine (CID 138700357) is (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine.
What is the SMILES notation for (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine?
The canonical SMILES for (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine is CN/C=C/C1=CC=CCC=C1.
What is the InChIKey of (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine?
The InChIKey is PLIKBUQUSBJHBF-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H13N/c1-11-9-8-10-6-4-2-3-5-7-10/h2,4-9,11H,3H2,1H3/b9-8+.
What are the key properties of (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine?
(E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine has a molecular weight of 147.22 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyclohepta-1,3,6-trien-1-yl-N-methylethenamine is sourced from PubChem (CID 138700357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).