2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine

C11H17NO — CID 142206940

IUPAC2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
SMILESCNCCC1=CC=C(OC)CC=C1
InChIInChI=1S/C11H17NO/c1-12-9-8-10-4-3-5-11(13-2)7-6-10/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyQMLJZFCFSQZEKA-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds4

About 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine

2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine (PubChem CID 142206940) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
PubChem CID142206940
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
SMILESCNCCC1=CC=C(OC)CC=C1
InChIInChI=1S/C11H17NO/c1-12-9-8-10-4-3-5-11(13-2)7-6-10/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyQMLJZFCFSQZEKA-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
The IUPAC name of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine (CID 142206940) is 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine is CNCCC1=CC=C(OC)CC=C1.
What is the InChIKey of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
The InChIKey is QMLJZFCFSQZEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-12-9-8-10-4-3-5-11(13-2)7-6-10/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine?
2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine has a molecular weight of 179.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine is sourced from PubChem (CID 142206940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).