1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol

C13H18ClNO3 — CID 62333763

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H18ClNO3/c1-9(16)5-15(2)6-10-3-12(14)4-11-7-17-8-18-13(10)11/h3-4,9,16H,5-8H2,1-2H3
InChIKeyMOQWYRWXXBNRPF-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.02
Rot. Bonds4

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol (PubChem CID 62333763) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
PubChem CID62333763
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H18ClNO3/c1-9(16)5-15(2)6-10-3-12(14)4-11-7-17-8-18-13(10)11/h3-4,9,16H,5-8H2,1-2H3
InChIKeyMOQWYRWXXBNRPF-UHFFFAOYSA-N
XLogP2.02
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62334002
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686621
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485502
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
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
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 51086846
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol
CID 102848715
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol (CID 62333763) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol is CC(O)CN(C)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
The InChIKey is MOQWYRWXXBNRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9(16)5-15(2)6-10-3-12(14)4-11-7-17-8-18-13(10)11/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol has a molecular weight of 271.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 62333763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).