2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol

C13H18ClNO4 — CID 60686621

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H18ClNO4/c14-12-5-10(7-15(1-3-16)2-4-17)13-11(6-12)8-18-9-19-13/h5-6,16-17H,1-4,7-9H2
InChIKeyUHIMYOOSGDILTC-UHFFFAOYSA-N
MW287.74 g/mol
LogP0.99
Rot. Bonds6

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 60686621) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID60686621
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H18ClNO4/c14-12-5-10(7-15(1-3-16)2-4-17)13-11(6-12)8-18-9-19-13/h5-6,16-17H,1-4,7-9H2
InChIKeyUHIMYOOSGDILTC-UHFFFAOYSA-N
XLogP0.99
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485502
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
CID 61425174
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol
CID 102848715
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
CID 2804478
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810048
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8791765
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol (CID 60686621) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is UHIMYOOSGDILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c14-12-5-10(7-15(1-3-16)2-4-17)13-11(6-12)8-18-9-19-13/h5-6,16-17H,1-4,7-9H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 287.74 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 60686621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).