(1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine

C8H15N3O — CID 134406308

IUPAC(1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)OC1CNC1
InChIInChI=1S/C8H15N3O/c1-6(9)2-3-8(10)12-7-4-11-5-7/h2-3,7,11H,4-5,9-10H2,1H3/b6-2-,8-3+
InChIKeyNQCVAQCQTRNFKO-NAXLHFSKSA-N
MW169.23 g/mol
LogP-0.36
Rot. Bonds3

About (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine

(1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine (PubChem CID 134406308) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine
PubChem CID134406308
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name(1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)OC1CNC1
InChIInChI=1S/C8H15N3O/c1-6(9)2-3-8(10)12-7-4-11-5-7/h2-3,7,11H,4-5,9-10H2,1H3/b6-2-,8-3+
InChIKeyNQCVAQCQTRNFKO-NAXLHFSKSA-N
XLogP-0.36
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine (CID 134406308) is (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)OC1CNC1.
What is the InChIKey of (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine?
The InChIKey is NQCVAQCQTRNFKO-NAXLHFSKSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(9)2-3-8(10)12-7-4-11-5-7/h2-3,7,11H,4-5,9-10H2,1H3/b6-2-,8-3+.
What are the key properties of (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine has a molecular weight of 169.23 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(azetidin-3-yloxy)penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).