ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine

C13H24N2 — CID 145154188

IUPACethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine
SMILESC=NC1=C(/C=C\C)CC(C)CCN1.CC
InChIInChI=1S/C11H18N2.C2H6/c1-4-5-10-8-9(2)6-7-13-11(10)12-3;1-2/h4-5,9,13H,3,6-8H2,1-2H3;1-2H3/b5-4-;
InChIKeyJEMCFUBPSDAVPC-MKWAYWHRSA-N
MW208.35 g/mol
LogP3.52
Rot. Bonds2

About ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine

ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine (PubChem CID 145154188) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine
PubChem CID145154188
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Nameethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine
SMILESC=NC1=C(/C=C\C)CC(C)CCN1.CC
InChIInChI=1S/C11H18N2.C2H6/c1-4-5-10-8-9(2)6-7-13-11(10)12-3;1-2/h4-5,9,13H,3,6-8H2,1-2H3;1-2H3/b5-4-;
InChIKeyJEMCFUBPSDAVPC-MKWAYWHRSA-N
XLogP3.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
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 ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine?
The IUPAC name of ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine (CID 145154188) is ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine.
What is the SMILES notation for ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine?
The canonical SMILES for ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine is C=NC1=C(/C=C\C)CC(C)CCN1.CC.
What is the InChIKey of ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine?
The InChIKey is JEMCFUBPSDAVPC-MKWAYWHRSA-N. The full InChI is InChI=1S/C11H18N2.C2H6/c1-4-5-10-8-9(2)6-7-13-11(10)12-3;1-2/h4-5,9,13H,3,6-8H2,1-2H3;1-2H3/b5-4-;.
What are the key properties of ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine?
ethane;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine has a molecular weight of 208.35 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;N-[4-methyl-6-[(Z)-prop-1-enyl]-2,3,4,5-tetrahydro-1H-azepin-7-yl]methanimine is sourced from PubChem (CID 145154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).