1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol

C17H18BrNO4 — CID 2809961

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCO2)COc1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4/c18-13-2-4-15(5-3-13)21-10-14(20)9-19-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,14,19-20H,8-11H2
InChIKeyHDLFTWOIXXIRDH-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.71
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol

1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol (PubChem CID 2809961) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol
PubChem CID2809961
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCO2)COc1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4/c18-13-2-4-15(5-3-13)21-10-14(20)9-19-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,14,19-20H,8-11H2
InChIKeyHDLFTWOIXXIRDH-UHFFFAOYSA-N
XLogP2.71
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol (CID 2809961) is 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol is OC(CNCc1ccc2c(c1)OCO2)COc1ccc(Br)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol?
The InChIKey is HDLFTWOIXXIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c18-13-2-4-15(5-3-13)21-10-14(20)9-19-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,14,19-20H,8-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol?
1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol has a molecular weight of 380.24 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylamino)-3-(4-bromophenoxy)propan-2-ol is sourced from PubChem (CID 2809961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).