2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol

C11H14BrNO3 — CID 43499428

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
SMILESCC(CO)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H14BrNO3/c1-7(5-14)13-4-8-2-10-11(3-9(8)12)16-6-15-10/h2-3,7,13-14H,4-6H2,1H3
InChIKeyWGTXADCEAUGXSO-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.65
Rot. Bonds4

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol (PubChem CID 43499428) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
PubChem CID43499428
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
SMILESCC(CO)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H14BrNO3/c1-7(5-14)13-4-8-2-10-11(3-9(8)12)16-6-15-10/h2-3,7,13-14H,4-6H2,1H3
InChIKeyWGTXADCEAUGXSO-UHFFFAOYSA-N
XLogP1.65
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 61246559
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 103700896
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640069
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655174
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033117
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271178
2-[(2,4-dibromophenyl)methylamino]propan-1-ol
CID 107938737
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol (CID 43499428) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol is CC(CO)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol?
The InChIKey is WGTXADCEAUGXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(5-14)13-4-8-2-10-11(3-9(8)12)16-6-15-10/h2-3,7,13-14H,4-6H2,1H3.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol has a molecular weight of 288.14 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol is sourced from PubChem (CID 43499428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).