(1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine

C9H18N2O2 — CID 145266079

IUPAC(1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine
SMILESCN/C(=C\C=C(/C)N)OCCOC
InChIInChI=1S/C9H18N2O2/c1-8(10)4-5-9(11-2)13-7-6-12-3/h4-5,11H,6-7,10H2,1-3H3/b8-4+,9-5+
InChIKeyHVPGSXYBJZFKOM-KBXRYBNXSA-N
MW186.25 g/mol
LogP0.57
Rot. Bonds6

About (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine

(1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine (PubChem CID 145266079) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine
PubChem CID145266079
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine
SMILESCN/C(=C\C=C(/C)N)OCCOC
InChIInChI=1S/C9H18N2O2/c1-8(10)4-5-9(11-2)13-7-6-12-3/h4-5,11H,6-7,10H2,1-3H3/b8-4+,9-5+
InChIKeyHVPGSXYBJZFKOM-KBXRYBNXSA-N
XLogP0.57
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
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,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine (CID 145266079) is (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine is CN/C(=C\C=C(/C)N)OCCOC.
What is the InChIKey of (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine?
The InChIKey is HVPGSXYBJZFKOM-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-8(10)4-5-9(11-2)13-7-6-12-3/h4-5,11H,6-7,10H2,1-3H3/b8-4+,9-5+.
What are the key properties of (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine?
(1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine has a molecular weight of 186.25 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-(2-methoxyethoxy)-1-N-methylpenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145266079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).