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

C13H18BrNO3 — CID 115644584

IUPAC3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H18BrNO3/c1-8(6-16)9(2)15-5-10-3-12-13(4-11(10)14)18-7-17-12/h3-4,8-9,15-16H,5-7H2,1-2H3
InChIKeyBGBSYQYMZVYBKP-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.28
Rot. Bonds5

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

3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol (PubChem CID 115644584) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
PubChem CID115644584
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H18BrNO3/c1-8(6-16)9(2)15-5-10-3-12-13(4-11(10)14)18-7-17-12/h3-4,8-9,15-16H,5-7H2,1-2H3
InChIKeyBGBSYQYMZVYBKP-UHFFFAOYSA-N
XLogP2.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
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]-1-ethoxy-3-methylbutan-2-amine
CID 103271178
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
(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]-4-methylsulfanylbutan-2-amine
CID 115640069
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033117
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol (CID 115644584) is 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol?
The InChIKey is BGBSYQYMZVYBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(6-16)9(2)15-5-10-3-12-13(4-11(10)14)18-7-17-12/h3-4,8-9,15-16H,5-7H2,1-2H3.
What are the key properties of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol?
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol has a molecular weight of 316.20 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 115644584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).