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

C15H23N3O — CID 67918393

IUPACN'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile
SMILESC=CC#N.C=CC1(OCC)C=CC(NCCN)=CC1
InChIInChI=1S/C12H20N2O.C3H3N/c1-3-12(15-4-2)7-5-11(6-8-12)14-10-9-13;1-2-3-4/h3,5-7,14H,1,4,8-10,13H2,2H3;2H,1H2
InChIKeyMIRPIYIVGFPVTP-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.04
Rot. Bonds6

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

N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile (PubChem CID 67918393) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile.

Molecular Properties

Compound NameN'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile
PubChem CID67918393
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC NameN'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile
SMILESC=CC#N.C=CC1(OCC)C=CC(NCCN)=CC1
InChIInChI=1S/C12H20N2O.C3H3N/c1-3-12(15-4-2)7-5-11(6-8-12)14-10-9-13;1-2-3-4/h3,5-7,14H,1,4,8-10,13H2,2H3;2H,1H2
InChIKeyMIRPIYIVGFPVTP-UHFFFAOYSA-N
XLogP2.04
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile?
The IUPAC name of N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile (CID 67918393) is N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile.
What is the SMILES notation for N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile?
The canonical SMILES for N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile is C=CC#N.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;prop-2-enenitrile?
The InChIKey is MIRPIYIVGFPVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.C3H3N/c1-3-12(15-4-2)7-5-11(6-8-12)14-10-9-13;1-2-3-4/h3,5-7,14H,1,4,8-10,13H2,2H3;2H,1H2.
What are the key properties of N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile?
N'-(4-ethenyl-4-ethoxycyclohexa-1,5-dien-1-yl)ethane-1,2-diamine;prop-2-enenitrile has a molecular weight of 261.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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;prop-2-enenitrile is sourced from PubChem (CID 67918393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).