3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol

C14H20BrNO3 — CID 103700896

IUPAC3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H20BrNO3/c1-9(2)12(3-4-17)16-7-10-5-13-14(6-11(10)15)19-8-18-13/h5-6,9,12,16-17H,3-4,7-8H2,1-2H3
InChIKeyXMSQFSLXEZMMPB-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.67
Rot. Bonds6

About 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol

3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 103700896) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
PubChem CID103700896
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H20BrNO3/c1-9(2)12(3-4-17)16-7-10-5-13-14(6-11(10)15)19-8-18-13/h5-6,9,12,16-17H,3-4,7-8H2,1-2H3
InChIKeyXMSQFSLXEZMMPB-UHFFFAOYSA-N
XLogP2.67
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.67
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
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271178
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 61246559
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640069
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
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
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851
(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]-4-methylpentan-1-ol?
The IUPAC name of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol (CID 103700896) is 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol?
The InChIKey is XMSQFSLXEZMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)12(3-4-17)16-7-10-5-13-14(6-11(10)15)19-8-18-13/h5-6,9,12,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol?
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol has a molecular weight of 330.22 g/mol, XLogP of 2.67, 6 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]-4-methylpentan-1-ol is sourced from PubChem (CID 103700896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).