2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol

C13H20N2O2 — CID 64851241

IUPAC2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol
SMILESOCCOCCN1CCCNc2ccccc21
InChIInChI=1S/C13H20N2O2/c16-9-11-17-10-8-15-7-3-6-14-12-4-1-2-5-13(12)15/h1-2,4-5,14,16H,3,6-11H2
InChIKeySGHCSWVOYPNJHV-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol

2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol (PubChem CID 64851241) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol
PubChem CID64851241
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol
SMILESOCCOCCN1CCCNc2ccccc21
InChIInChI=1S/C13H20N2O2/c16-9-11-17-10-8-15-7-3-6-14-12-4-1-2-5-13(12)15/h1-2,4-5,14,16H,3,6-11H2
InChIKeySGHCSWVOYPNJHV-UHFFFAOYSA-N
XLogP1.32
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
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 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol (CID 64851241) is 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol is OCCOCCN1CCCNc2ccccc21.
What is the InChIKey of 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol?
The InChIKey is SGHCSWVOYPNJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-9-11-17-10-8-15-7-3-6-14-12-4-1-2-5-13(12)15/h1-2,4-5,14,16H,3,6-11H2.
What are the key properties of 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol?
2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol has a molecular weight of 236.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol is sourced from PubChem (CID 64851241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).