1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol

C18H21NO5 — CID 2810927

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5/c1-21-15-4-2-3-5-16(15)22-11-14(20)10-19-9-13-6-7-17-18(8-13)24-12-23-17/h2-8,14,19-20H,9-12H2,1H3
InChIKeyZHOKLZFHPAAPLQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.95
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol

1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 2810927) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID2810927
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5/c1-21-15-4-2-3-5-16(15)22-11-14(20)10-19-9-13-6-7-17-18(8-13)24-12-23-17/h2-8,14,19-20H,9-12H2,1H3
InChIKeyZHOKLZFHPAAPLQ-UHFFFAOYSA-N
XLogP1.95
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol (CID 2810927) is 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol is COc1ccccc1OCC(O)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is ZHOKLZFHPAAPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-21-15-4-2-3-5-16(15)22-11-14(20)10-19-9-13-6-7-17-18(8-13)24-12-23-17/h2-8,14,19-20H,9-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol?
1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 331.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 2810927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).