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

C16H18ClNO3S — CID 111449502

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
SMILESCC(O)(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccsc1
InChIInChI=1S/C16H18ClNO3S/c1-16(19,12-2-5-22-9-12)10-18-8-11-6-13(17)15-14(7-11)20-3-4-21-15/h2,5-7,9,18-19H,3-4,8,10H2,1H3
InChIKeyJAMPQLHEYCMKQZ-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.17
Rot. Bonds5

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

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol (PubChem CID 111449502) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
PubChem CID111449502
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
SMILESCC(O)(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccsc1
InChIInChI=1S/C16H18ClNO3S/c1-16(19,12-2-5-22-9-12)10-18-8-11-6-13(17)15-14(7-11)20-3-4-21-15/h2,5-7,9,18-19H,3-4,8,10H2,1H3
InChIKeyJAMPQLHEYCMKQZ-UHFFFAOYSA-N
XLogP3.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine
CID 119141504
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43217055
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]-1-thiophen-2-ylmethanamine
CID 43217065
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529488
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
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)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 78912538
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111386220
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol (CID 111449502) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol is CC(O)(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccsc1.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol?
The InChIKey is JAMPQLHEYCMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-16(19,12-2-5-22-9-12)10-18-8-11-6-13(17)15-14(7-11)20-3-4-21-15/h2,5-7,9,18-19H,3-4,8,10H2,1H3.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol has a molecular weight of 339.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol is sourced from PubChem (CID 111449502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).