(5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane

C16H24N2 — CID 142166624

IUPAC(5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane
SMILESCC.[H]/N=C/C=CC/C=C/C1=CC=CC(C)(C)C=N1
InChIInChI=1S/C14H18N2.C2H6/c1-14(2)10-7-9-13(16-12-14)8-5-3-4-6-11-15;1-2/h4-12,15H,3H2,1-2H3;1-2H3/b6-4?,8-5+,15-11+;
InChIKeyCDDUVAJXGRMZGJ-HTXNMXMKSA-N
MW244.38 g/mol
LogP4.72
Rot. Bonds4

About (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane

(5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane (PubChem CID 142166624) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane.

Molecular Properties

Compound Name(5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane
PubChem CID142166624
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane
SMILESCC.[H]/N=C/C=CC/C=C/C1=CC=CC(C)(C)C=N1
InChIInChI=1S/C14H18N2.C2H6/c1-14(2)10-7-9-13(16-12-14)8-5-3-4-6-11-15;1-2/h4-12,15H,3H2,1-2H3;1-2H3/b6-4?,8-5+,15-11+;
InChIKeyCDDUVAJXGRMZGJ-HTXNMXMKSA-N
XLogP4.72
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.72
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 (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane?
The IUPAC name of (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane (CID 142166624) is (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane.
What is the SMILES notation for (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane?
The canonical SMILES for (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane is CC.[H]/N=C/C=CC/C=C/C1=CC=CC(C)(C)C=N1.
What is the InChIKey of (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane?
The InChIKey is CDDUVAJXGRMZGJ-HTXNMXMKSA-N. The full InChI is InChI=1S/C14H18N2.C2H6/c1-14(2)10-7-9-13(16-12-14)8-5-3-4-6-11-15;1-2/h4-12,15H,3H2,1-2H3;1-2H3/b6-4?,8-5+,15-11+;.
What are the key properties of (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane?
(5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane has a molecular weight of 244.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-(6,6-dimethylazepin-2-yl)hexa-2,5-dien-1-imine;ethane is sourced from PubChem (CID 142166624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).