(1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine

C8H17N3O — CID 134406326

IUPAC(1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine
SMILESCNCCO/C(N)=C/C=C(/C)N
InChIInChI=1S/C8H17N3O/c1-7(9)3-4-8(10)12-6-5-11-2/h3-4,11H,5-6,9-10H2,1-2H3/b7-3-,8-4+
InChIKeyWBTFHRFDBPAMNG-KYPMKJFLSA-N
MW171.24 g/mol
LogP-0.12
Rot. Bonds5

About (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine

(1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine (PubChem CID 134406326) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine
PubChem CID134406326
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name(1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine
SMILESCNCCO/C(N)=C/C=C(/C)N
InChIInChI=1S/C8H17N3O/c1-7(9)3-4-8(10)12-6-5-11-2/h3-4,11H,5-6,9-10H2,1-2H3/b7-3-,8-4+
InChIKeyWBTFHRFDBPAMNG-KYPMKJFLSA-N
XLogP-0.12
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine (CID 134406326) is (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine is CNCCO/C(N)=C/C=C(/C)N.
What is the InChIKey of (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine?
The InChIKey is WBTFHRFDBPAMNG-KYPMKJFLSA-N. The full InChI is InChI=1S/C8H17N3O/c1-7(9)3-4-8(10)12-6-5-11-2/h3-4,11H,5-6,9-10H2,1-2H3/b7-3-,8-4+.
What are the key properties of (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine has a molecular weight of 171.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[2-(methylamino)ethoxy]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).