ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine

C12H18N2 — CID 142030670

IUPACethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine
SMILESCC.[H]/N=C/C1=C(C=C)C(C)=NC=CC1
InChIInChI=1S/C10H12N2.C2H6/c1-3-10-8(2)12-6-4-5-9(10)7-11;1-2/h3-4,6-7,11H,1,5H2,2H3;1-2H3/b11-7+;
InChIKeyIJGHGMUZAACHIY-RVDQCCQOSA-N
MW190.29 g/mol
LogP3.52
Rot. Bonds2

About ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine

ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine (PubChem CID 142030670) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine.

Molecular Properties

Compound Nameethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine
PubChem CID142030670
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Nameethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine
SMILESCC.[H]/N=C/C1=C(C=C)C(C)=NC=CC1
InChIInChI=1S/C10H12N2.C2H6/c1-3-10-8(2)12-6-4-5-9(10)7-11;1-2/h3-4,6-7,11H,1,5H2,2H3;1-2H3/b11-7+;
InChIKeyIJGHGMUZAACHIY-RVDQCCQOSA-N
XLogP3.52
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine 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 ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine?
The IUPAC name of ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine (CID 142030670) is ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine.
What is the SMILES notation for ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine?
The canonical SMILES for ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine is CC.[H]/N=C/C1=C(C=C)C(C)=NC=CC1.
What is the InChIKey of ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine?
The InChIKey is IJGHGMUZAACHIY-RVDQCCQOSA-N. The full InChI is InChI=1S/C10H12N2.C2H6/c1-3-10-8(2)12-6-4-5-9(10)7-11;1-2/h3-4,6-7,11H,1,5H2,2H3;1-2H3/b11-7+;.
What are the key properties of ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine?
ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine has a molecular weight of 190.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6-ethenyl-7-methyl-4H-azepin-5-yl)methanimine is sourced from PubChem (CID 142030670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).