ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine

C16H28N2 — CID 144812786

IUPACethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine
SMILESCC.[H]/N=C1\C=CC(C)(CC)C=CN1/C=C\C(C)C
InChIInChI=1S/C14H22N2.C2H6/c1-5-14(4)8-6-13(15)16(11-9-14)10-7-12(2)3;1-2/h6-12,15H,5H2,1-4H3;1-2H3/b10-7-,15-13+;
InChIKeyYSYAJEUIDGLMEB-YVOOGWFRSA-N
MW248.41 g/mol
LogP4.96
Rot. Bonds3

About ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine

ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine (PubChem CID 144812786) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine.

Molecular Properties

Compound Nameethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine
PubChem CID144812786
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Nameethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine
SMILESCC.[H]/N=C1\C=CC(C)(CC)C=CN1/C=C\C(C)C
InChIInChI=1S/C14H22N2.C2H6/c1-5-14(4)8-6-13(15)16(11-9-14)10-7-12(2)3;1-2/h6-12,15H,5H2,1-4H3;1-2H3/b10-7-,15-13+;
InChIKeyYSYAJEUIDGLMEB-YVOOGWFRSA-N
XLogP4.96
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(Z)-prop-1-enyl]-4H-azepin-7-imine
CID 142470847
1-[(1E,4E,8Z)-2,3,3,6,6-pentamethyl-7-methylideneundeca-1,4,8,10-tetraenyl]pyridin-2-imine
CID 143288207
1-[(Z)-3,4-dimethylpent-1-enyl]-5-ethyl-5-methylazepin-2-imine;ethane
CID 144812745
ethane;5-ethyl-N,5-dimethyl-1-[(Z)-4-methylpent-1-enyl]azepin-2-imine
CID 144812822
[4-methyl-4-propan-2-yl-2-[(Z)-3,4,4-trimethylpent-1-enyl]pyrimidin-1-yl]methanimine
CID 144998076
N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine
CID 146497997
1-[(Z)-but-1-enyl]-N,5-dimethyl-5-propan-2-ylazepin-2-imine;ethane
CID 153551572
N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine;ethane
CID 153551583
ethane;4-propan-2-yl-1-[(Z)-prop-1-enyl]pyridin-2-imine
CID 168190456
N-[(E)-2,3-dimethylbut-1-enyl]-N-[(Z)-pent-1-enyl]prop-2-enimidamide
CID 169949203
1-[(Z)-prop-1-enyl]-4H-azepin-7-imine
CID 142470848
1-[(Z)-3,4-dimethylpent-1-enyl]-5-ethyl-5-methylazepin-2-imine
CID 144812746

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine?
The IUPAC name of ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine (CID 144812786) is ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine.
What is the SMILES notation for ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine?
The canonical SMILES for ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine is CC.[H]/N=C1\C=CC(C)(CC)C=CN1/C=C\C(C)C.
What is the InChIKey of ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine?
The InChIKey is YSYAJEUIDGLMEB-YVOOGWFRSA-N. The full InChI is InChI=1S/C14H22N2.C2H6/c1-5-14(4)8-6-13(15)16(11-9-14)10-7-12(2)3;1-2/h6-12,15H,5H2,1-4H3;1-2H3/b10-7-,15-13+;.
What are the key properties of ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine?
ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine has a molecular weight of 248.41 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-5-methyl-1-[(Z)-3-methylbut-1-enyl]azepin-2-imine is sourced from PubChem (CID 144812786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).