(E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine

C13H19N3 — CID 134400022

IUPAC(E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine
SMILESC/C=C\N=C1/C=CC(C)(C)C=CN1/N=C/C
InChIInChI=1S/C13H19N3/c1-5-10-14-12-7-8-13(3,4)9-11-16(12)15-6-2/h5-11H,1-4H3/b10-5-,14-12+,15-6+
InChIKeyYJINEZPVBOAHTR-PHNYMXGGSA-N
MW217.32 g/mol
LogP3.34
Rot. Bonds2

About (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine

(E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine (PubChem CID 134400022) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine.

Molecular Properties

Compound Name(E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine
PubChem CID134400022
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine
SMILESC/C=C\N=C1/C=CC(C)(C)C=CN1/N=C/C
InChIInChI=1S/C13H19N3/c1-5-10-14-12-7-8-13(3,4)9-11-16(12)15-6-2/h5-11H,1-4H3/b10-5-,14-12+,15-6+
InChIKeyYJINEZPVBOAHTR-PHNYMXGGSA-N
XLogP3.34
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine?
The IUPAC name of (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine (CID 134400022) is (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine.
What is the SMILES notation for (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine?
The canonical SMILES for (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine is C/C=C\N=C1/C=CC(C)(C)C=CN1/N=C/C.
What is the InChIKey of (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine?
The InChIKey is YJINEZPVBOAHTR-PHNYMXGGSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-10-14-12-7-8-13(3,4)9-11-16(12)15-6-2/h5-11H,1-4H3/b10-5-,14-12+,15-6+.
What are the key properties of (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine?
(E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine has a molecular weight of 217.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(E)-ethylideneamino]-5,5-dimethyl-N-[(Z)-prop-1-enyl]azepin-2-imine is sourced from PubChem (CID 134400022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).