3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol

C13H18ClNO4 — CID 66170058

IUPAC3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO4/c1-13(17,8-16)7-15-6-9-4-10(14)12-11(5-9)18-2-3-19-12/h4-5,15-17H,2-3,6-8H2,1H3
InChIKeyGSCKCBZVUPUNFD-UHFFFAOYSA-N
MW287.74 g/mol
LogP0.94
Rot. Bonds5

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66170058) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66170058
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO4/c1-13(17,8-16)7-15-6-9-4-10(14)12-11(5-9)18-2-3-19-12/h4-5,15-17H,2-3,6-8H2,1H3
InChIKeyGSCKCBZVUPUNFD-UHFFFAOYSA-N
XLogP0.94
TPSA70.95 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 ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43217055
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
CID 106290858
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
CID 111449502
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529488
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169664
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol
CID 62518029
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol (CID 66170058) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is GSCKCBZVUPUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-13(17,8-16)7-15-6-9-4-10(14)12-11(5-9)18-2-3-19-12/h4-5,15-17H,2-3,6-8H2,1H3.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol?
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 287.74 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66170058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).