1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol

C17H20ClNO4S — CID 78793234

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol (PubChem CID 78793234) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
• PubChem CID: 78793234
• Molecular Formula: C17H20ClNO4S
• Molecular Weight: 369.87 g/mol
• Exact Mass: 369.08
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
• SMILES: CN(Cc1ccc(Cl)s1)CC(O)COCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20ClNO4S/c1-19(8-14-3-5-17(18)24-14)7-13(20)10-21-9-12-2-4-15-16(6-12)23-11-22-15/h2-6,13,20H,7-11H2,1H3
• InChIKey: DLZXVAVTVVENDY-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.87
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol (CID 78793234) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol is CN(Cc1ccc(Cl)s1)CC(O)COCc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol?

The InChIKey is DLZXVAVTVVENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4S/c1-19(8-14-3-5-17(18)24-14)7-13(20)10-21-9-12-2-4-15-16(6-12)23-11-22-15/h2-6,13,20H,7-11H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol?

1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol has a molecular weight of 369.87 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 78793234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).