(1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine

C12H25N3O — CID 134406199

IUPAC(1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine
SMILESCCOCCN(CC)/C(N)=C/C=C(/C)CN
InChIInChI=1S/C12H25N3O/c1-4-15(8-9-16-5-2)12(14)7-6-11(3)10-13/h6-7H,4-5,8-10,13-14H2,1-3H3/b11-6-,12-7+
InChIKeyISKHLZZBPUOSPE-TWTKIJFOSA-N
MW227.35 g/mol
LogP1.05
Rot. Bonds8

About (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine

(1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine (PubChem CID 134406199) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine.

Molecular Properties

Compound Name(1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine
PubChem CID134406199
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine
SMILESCCOCCN(CC)/C(N)=C/C=C(/C)CN
InChIInChI=1S/C12H25N3O/c1-4-15(8-9-16-5-2)12(14)7-6-11(3)10-13/h6-7H,4-5,8-10,13-14H2,1-3H3/b11-6-,12-7+
InChIKeyISKHLZZBPUOSPE-TWTKIJFOSA-N
XLogP1.05
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine?
The IUPAC name of (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine (CID 134406199) is (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine.
What is the SMILES notation for (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine?
The canonical SMILES for (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine is CCOCCN(CC)/C(N)=C/C=C(/C)CN.
What is the InChIKey of (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine?
The InChIKey is ISKHLZZBPUOSPE-TWTKIJFOSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-15(8-9-16-5-2)12(14)7-6-11(3)10-13/h6-7H,4-5,8-10,13-14H2,1-3H3/b11-6-,12-7+.
What are the key properties of (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine?
(1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine has a molecular weight of 227.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-N'-(2-ethoxyethyl)-1-N'-ethyl-4-methylpenta-1,3-diene-1,1,5-triamine is sourced from PubChem (CID 134406199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).