(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine

C16H20N2O2 — CID 89285704

IUPAC(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine
SMILESC=C(/C=C\C(N)=C/N)Oc1ccc2c(c1)C(C)(C)OC2
InChIInChI=1S/C16H20N2O2/c1-11(4-6-13(18)9-17)20-14-7-5-12-10-19-16(2,3)15(12)8-14/h4-9H,1,10,17-18H2,2-3H3/b6-4-,13-9+
InChIKeyLMKCJAFSDINPOZ-WZSXDBPKSA-N
MW272.35 g/mol
LogP2.66
Rot. Bonds4

About (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine

(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine (PubChem CID 89285704) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine
PubChem CID89285704
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine
SMILESC=C(/C=C\C(N)=C/N)Oc1ccc2c(c1)C(C)(C)OC2
InChIInChI=1S/C16H20N2O2/c1-11(4-6-13(18)9-17)20-14-7-5-12-10-19-16(2,3)15(12)8-14/h4-9H,1,10,17-18H2,2-3H3/b6-4-,13-9+
InChIKeyLMKCJAFSDINPOZ-WZSXDBPKSA-N
XLogP2.66
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
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)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine?
The IUPAC name of (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine (CID 89285704) is (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine.
What is the SMILES notation for (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine?
The canonical SMILES for (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine is C=C(/C=C\C(N)=C/N)Oc1ccc2c(c1)C(C)(C)OC2.
What is the InChIKey of (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine?
The InChIKey is LMKCJAFSDINPOZ-WZSXDBPKSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(4-6-13(18)9-17)20-14-7-5-12-10-19-16(2,3)15(12)8-14/h4-9H,1,10,17-18H2,2-3H3/b6-4-,13-9+.
What are the key properties of (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine?
(1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine has a molecular weight of 272.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 89285704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).