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

C16H22ClNO3 — CID 102848715

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol
SMILESOCCCN(Cc1cc(Cl)cc2c1OCOC2)C1CCC1
InChIInChI=1S/C16H22ClNO3/c17-14-7-12(16-13(8-14)10-20-11-21-16)9-18(5-2-6-19)15-3-1-4-15/h7-8,15,19H,1-6,9-11H2
InChIKeyYHJLRJYFPDLQFC-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.94
Rot. Bonds6

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

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol (PubChem CID 102848715) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol
PubChem CID102848715
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol
SMILESOCCCN(Cc1cc(Cl)cc2c1OCOC2)C1CCC1
InChIInChI=1S/C16H22ClNO3/c17-14-7-12(16-13(8-14)10-20-11-21-16)9-18(5-2-6-19)15-3-1-4-15/h7-8,15,19H,1-6,9-11H2
InChIKeyYHJLRJYFPDLQFC-UHFFFAOYSA-N
XLogP2.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686621
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperidin-3-amine
CID 63636434
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485502
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
3-[(2-chloro-4-methylphenyl)methyl-cyclobutylamino]propan-1-ol
CID 106869320
2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 39264099
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
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
CID 18528283

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol (CID 102848715) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol is OCCCN(Cc1cc(Cl)cc2c1OCOC2)C1CCC1.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol?
The InChIKey is YHJLRJYFPDLQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-14-7-12(16-13(8-14)10-20-11-21-16)9-18(5-2-6-19)15-3-1-4-15/h7-8,15,19H,1-6,9-11H2.
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol has a molecular weight of 311.81 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-cyclobutylamino]propan-1-ol is sourced from PubChem (CID 102848715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).