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

C13H16BrNO3 — CID 63295167

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
SMILESOC(CNCc1cc2c(cc1Br)OCO2)C1CC1
InChIInChI=1S/C13H16BrNO3/c14-10-4-13-12(17-7-18-13)3-9(10)5-15-6-11(16)8-1-2-8/h3-4,8,11,15-16H,1-2,5-7H2
InChIKeyCBUUQRSQVWONHM-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.04
Rot. Bonds5

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

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol (PubChem CID 63295167) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
PubChem CID63295167
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
SMILESOC(CNCc1cc2c(cc1Br)OCO2)C1CC1
InChIInChI=1S/C13H16BrNO3/c14-10-4-13-12(17-7-18-13)3-9(10)5-15-6-11(16)8-1-2-8/h3-4,8,11,15-16H,1-2,5-7H2
InChIKeyCBUUQRSQVWONHM-UHFFFAOYSA-N
XLogP2.04
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
2-[(2-bromo-4-chlorophenyl)methylamino]-1-cyclopropylethanol
CID 81499030
2-[(2-bromo-5-chlorophenyl)methylamino]-1-cyclopropylethanol
CID 66159586
4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106125210
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 113232378
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol (CID 63295167) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol is OC(CNCc1cc2c(cc1Br)OCO2)C1CC1.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol?
The InChIKey is CBUUQRSQVWONHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-4-13-12(17-7-18-13)3-9(10)5-15-6-11(16)8-1-2-8/h3-4,8,11,15-16H,1-2,5-7H2.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol has a molecular weight of 314.18 g/mol, XLogP of 2.04, 5 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]-1-cyclopropylethanol is sourced from PubChem (CID 63295167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).