3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol

C13H18ClNO4 — CID 82186979

IUPAC3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol
SMILESOCCN(CCO)C1COc2ccc(Cl)cc2C1O
InChIInChI=1S/C13H18ClNO4/c14-9-1-2-12-10(7-9)13(18)11(8-19-12)15(3-5-16)4-6-17/h1-2,7,11,13,16-18H,3-6,8H2
InChIKeyAOWPXCJPQXJKRS-UHFFFAOYSA-N
MW287.74 g/mol
LogP0.42
Rot. Bonds5

About 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol

3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol (PubChem CID 82186979) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol
PubChem CID82186979
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol
SMILESOCCN(CCO)C1COc2ccc(Cl)cc2C1O
InChIInChI=1S/C13H18ClNO4/c14-9-1-2-12-10(7-9)13(18)11(8-19-12)15(3-5-16)4-6-17/h1-2,7,11,13,16-18H,3-6,8H2
InChIKeyAOWPXCJPQXJKRS-UHFFFAOYSA-N
XLogP0.42
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol (CID 82186979) is 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol is OCCN(CCO)C1COc2ccc(Cl)cc2C1O.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is AOWPXCJPQXJKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c14-9-1-2-12-10(7-9)13(18)11(8-19-12)15(3-5-16)4-6-17/h1-2,7,11,13,16-18H,3-6,8H2.
What are the key properties of 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol?
3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 287.74 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]-6-chloro-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 82186979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).