(1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane

C17H26N2 — CID 142157795

IUPAC(1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane
SMILESC/C=C/C=C\C(=C/N)C1=CN=CC(C)(C)C=C1.CC
InChIInChI=1S/C15H20N2.C2H6/c1-4-5-6-7-13(10-16)14-8-9-15(2,3)12-17-11-14;1-2/h4-12H,16H2,1-3H3;1-2H3/b5-4+,7-6-,13-10+;
InChIKeyCCGGBKHKPJDOET-SGKUBSKZSA-N
MW258.41 g/mol
LogP4.54
Rot. Bonds3

About (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane

(1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane (PubChem CID 142157795) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane.

Molecular Properties

Compound Name(1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane
PubChem CID142157795
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane
SMILESC/C=C/C=C\C(=C/N)C1=CN=CC(C)(C)C=C1.CC
InChIInChI=1S/C15H20N2.C2H6/c1-4-5-6-7-13(10-16)14-8-9-15(2,3)12-17-11-14;1-2/h4-12H,16H2,1-3H3;1-2H3/b5-4+,7-6-,13-10+;
InChIKeyCCGGBKHKPJDOET-SGKUBSKZSA-N
XLogP4.54
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane?
The IUPAC name of (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane (CID 142157795) is (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane.
What is the SMILES notation for (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane?
The canonical SMILES for (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane is C/C=C/C=C\C(=C/N)C1=CN=CC(C)(C)C=C1.CC.
What is the InChIKey of (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane?
The InChIKey is CCGGBKHKPJDOET-SGKUBSKZSA-N. The full InChI is InChI=1S/C15H20N2.C2H6/c1-4-5-6-7-13(10-16)14-8-9-15(2,3)12-17-11-14;1-2/h4-12H,16H2,1-3H3;1-2H3/b5-4+,7-6-,13-10+;.
What are the key properties of (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane?
(1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane has a molecular weight of 258.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-2-(6,6-dimethylazepin-3-yl)hepta-1,3,5-trien-1-amine;ethane is sourced from PubChem (CID 142157795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).