1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine

C13H20N2 — CID 123215446

IUPAC1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine
SMILESCCNC1CN(CC2=CC=CC=CC2)C1
InChIInChI=1S/C13H20N2/c1-2-14-13-10-15(11-13)9-12-7-5-3-4-6-8-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyPNJHIWSOECWOJE-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.72
Rot. Bonds4

About 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine

1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine (PubChem CID 123215446) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine.

Molecular Properties

Compound Name1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine
PubChem CID123215446
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine
SMILESCCNC1CN(CC2=CC=CC=CC2)C1
InChIInChI=1S/C13H20N2/c1-2-14-13-10-15(11-13)9-12-7-5-3-4-6-8-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyPNJHIWSOECWOJE-UHFFFAOYSA-N
XLogP1.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine 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 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine?
The IUPAC name of 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine (CID 123215446) is 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine.
What is the SMILES notation for 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine?
The canonical SMILES for 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine is CCNC1CN(CC2=CC=CC=CC2)C1.
What is the InChIKey of 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine?
The InChIKey is PNJHIWSOECWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-2-14-13-10-15(11-13)9-12-7-5-3-4-6-8-12/h3-7,13-14H,2,8-11H2,1H3.
What are the key properties of 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine?
1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine has a molecular weight of 204.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepta-1,3,5-trien-1-ylmethyl)-N-ethylazetidin-3-amine is sourced from PubChem (CID 123215446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).