1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine

C16H26N2O2 — CID 71187877

IUPAC1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine
SMILESCC(N)CN(C)CCOCCC1C=c2ccoc2=CC1
InChIInChI=1S/C16H26N2O2/c1-13(17)12-18(2)7-10-19-8-5-14-3-4-16-15(11-14)6-9-20-16/h4,6,9,11,13-14H,3,5,7-8,10,12,17H2,1-2H3
InChIKeyDYYABAPVGISTQH-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.55
Rot. Bonds8

About 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine

1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine (PubChem CID 71187877) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine
PubChem CID71187877
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine
SMILESCC(N)CN(C)CCOCCC1C=c2ccoc2=CC1
InChIInChI=1S/C16H26N2O2/c1-13(17)12-18(2)7-10-19-8-5-14-3-4-16-15(11-14)6-9-20-16/h4,6,9,11,13-14H,3,5,7-8,10,12,17H2,1-2H3
InChIKeyDYYABAPVGISTQH-UHFFFAOYSA-N
XLogP0.55
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine (CID 71187877) is 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine is CC(N)CN(C)CCOCCC1C=c2ccoc2=CC1.
What is the InChIKey of 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine?
The InChIKey is DYYABAPVGISTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13(17)12-18(2)7-10-19-8-5-14-3-4-16-15(11-14)6-9-20-16/h4,6,9,11,13-14H,3,5,7-8,10,12,17H2,1-2H3.
What are the key properties of 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine?
1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine has a molecular weight of 278.40 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[2-(5,6-dihydro-1-benzofuran-5-yl)ethoxy]ethyl]-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 71187877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).