(2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine

C11H18N2 — CID 118102416

IUPAC(2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(\C)N)CN1CCC1
InChIInChI=1S/C11H18N2/c1-3-11(6-5-10(2)12)9-13-7-4-8-13/h3,5-6H,1,4,7-9,12H2,2H3/b10-5-,11-6+
InChIKeyZUCBSNGAJYRXCL-JZKFVHIFSA-N
MW178.28 g/mol
LogP1.67
Rot. Bonds4

About (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine

(2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine (PubChem CID 118102416) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
PubChem CID118102416
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(\C)N)CN1CCC1
InChIInChI=1S/C11H18N2/c1-3-11(6-5-10(2)12)9-13-7-4-8-13/h3,5-6H,1,4,7-9,12H2,2H3/b10-5-,11-6+
InChIKeyZUCBSNGAJYRXCL-JZKFVHIFSA-N
XLogP1.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.67
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 (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine (CID 118102416) is (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(\C)N)CN1CCC1.
What is the InChIKey of (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
The InChIKey is ZUCBSNGAJYRXCL-JZKFVHIFSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-11(6-5-10(2)12)9-13-7-4-8-13/h3,5-6H,1,4,7-9,12H2,2H3/b10-5-,11-6+.
What are the key properties of (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
(2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine has a molecular weight of 178.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(azetidin-1-ylmethyl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 118102416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).