4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol

C15H20ClNO4 — CID 78928490

IUPAC4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2cc(Cl)c3c(c2)OCCO3)CCOCC1
InChIInChI=1S/C15H20ClNO4/c16-12-7-11(8-13-14(12)21-6-5-20-13)9-17-10-15(18)1-3-19-4-2-15/h7-8,17-18H,1-6,9-10H2
InChIKeyXGXAEKGIZCNIRN-UHFFFAOYSA-N
MW313.78 g/mol
LogP1.74
Rot. Bonds4

About 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol

4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol (PubChem CID 78928490) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
PubChem CID78928490
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2cc(Cl)c3c(c2)OCCO3)CCOCC1
InChIInChI=1S/C15H20ClNO4/c16-12-7-11(8-13-14(12)21-6-5-20-13)9-17-10-15(18)1-3-19-4-2-15/h7-8,17-18H,1-6,9-10H2
InChIKeyXGXAEKGIZCNIRN-UHFFFAOYSA-N
XLogP1.74
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 63934749
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]methanamine
CID 119129275
2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750205
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]methanamine
CID 112823412
3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
CID 103848371
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759652
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol (CID 78928490) is 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol is OC1(CNCc2cc(Cl)c3c(c2)OCCO3)CCOCC1.
What is the InChIKey of 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol?
The InChIKey is XGXAEKGIZCNIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c16-12-7-11(8-13-14(12)21-6-5-20-13)9-17-10-15(18)1-3-19-4-2-15/h7-8,17-18H,1-6,9-10H2.
What are the key properties of 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol?
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol has a molecular weight of 313.78 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 78928490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).