(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine

C12H17N — CID 170054963

IUPAC(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine
SMILESCCCC1=CC=C(/C=C/N)C=CC1
InChIInChI=1S/C12H17N/c1-2-4-11-5-3-6-12(8-7-11)9-10-13/h3,6-10H,2,4-5,13H2,1H3/b10-9+
InChIKeyAMRUVMIIGJYYSR-MDZDMXLPSA-N
MW175.27 g/mol
LogP3.07
Rot. Bonds3

About (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine

(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine (PubChem CID 170054963) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine.

Molecular Properties

Compound Name(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine
PubChem CID170054963
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine
SMILESCCCC1=CC=C(/C=C/N)C=CC1
InChIInChI=1S/C12H17N/c1-2-4-11-5-3-6-12(8-7-11)9-10-13/h3,6-10H,2,4-5,13H2,1H3/b10-9+
InChIKeyAMRUVMIIGJYYSR-MDZDMXLPSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine?
The IUPAC name of (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine (CID 170054963) is (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine.
What is the SMILES notation for (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine?
The canonical SMILES for (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine is CCCC1=CC=C(/C=C/N)C=CC1.
What is the InChIKey of (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine?
The InChIKey is AMRUVMIIGJYYSR-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17N/c1-2-4-11-5-3-6-12(8-7-11)9-10-13/h3,6-10H,2,4-5,13H2,1H3/b10-9+.
What are the key properties of (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine?
(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine has a molecular weight of 175.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine is sourced from PubChem (CID 170054963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).