N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine

C12H20N2O — CID 67918394

IUPACN'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine
SMILESC=CC1(OCC)C=CC(NCCN)=CC1
InChIInChI=1S/C12H20N2O/c1-3-12(15-4-2)7-5-11(6-8-12)14-10-9-13/h3,5-7,14H,1,4,8-10,13H2,2H3
InChIKeyXBWOEWFGSVZJLG-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.34
Rot. Bonds6

About N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine

N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine (PubChem CID 67918394) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine
PubChem CID67918394
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC NameN'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine
SMILESC=CC1(OCC)C=CC(NCCN)=CC1
InChIInChI=1S/C12H20N2O/c1-3-12(15-4-2)7-5-11(6-8-12)14-10-9-13/h3,5-7,14H,1,4,8-10,13H2,2H3
InChIKeyXBWOEWFGSVZJLG-UHFFFAOYSA-N
XLogP1.34
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine 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 N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine?
The IUPAC name of N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine (CID 67918394) is N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine is C=CC1(OCC)C=CC(NCCN)=CC1.
What is the InChIKey of N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine?
The InChIKey is XBWOEWFGSVZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-12(15-4-2)7-5-11(6-8-12)14-10-9-13/h3,5-7,14H,1,4,8-10,13H2,2H3.
What are the key properties of N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine?
N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine has a molecular weight of 208.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 67918394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).