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

C9H19N3O — CID 134406399

IUPAC(1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine
SMILESCNCCCO/C(N)=C/C=C(/C)N
InChIInChI=1S/C9H19N3O/c1-8(10)4-5-9(11)13-7-3-6-12-2/h4-5,12H,3,6-7,10-11H2,1-2H3/b8-4-,9-5+
InChIKeyLSSSTYQRSNVHCV-MVTUOISNSA-N
MW185.27 g/mol
LogP0.28
Rot. Bonds6

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

(1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine (PubChem CID 134406399) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine
PubChem CID134406399
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name(1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine
SMILESCNCCCO/C(N)=C/C=C(/C)N
InChIInChI=1S/C9H19N3O/c1-8(10)4-5-9(11)13-7-3-6-12-2/h4-5,12H,3,6-7,10-11H2,1-2H3/b8-4-,9-5+
InChIKeyLSSSTYQRSNVHCV-MVTUOISNSA-N
XLogP0.28
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.28
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-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine (CID 134406399) is (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine is CNCCCO/C(N)=C/C=C(/C)N.
What is the InChIKey of (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine?
The InChIKey is LSSSTYQRSNVHCV-MVTUOISNSA-N. The full InChI is InChI=1S/C9H19N3O/c1-8(10)4-5-9(11)13-7-3-6-12-2/h4-5,12H,3,6-7,10-11H2,1-2H3/b8-4-,9-5+.
What are the key properties of (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine has a molecular weight of 185.27 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[3-(methylamino)propoxy]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134406399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).