2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol

C14H20BrNO3 — CID 61246559

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H20BrNO3/c1-9(2)3-11(7-17)16-6-10-4-13-14(5-12(10)15)19-8-18-13/h4-5,9,11,16-17H,3,6-8H2,1-2H3
InChIKeyWHSDINFRTWRIHJ-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.67
Rot. Bonds6

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 61246559) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
PubChem CID61246559
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H20BrNO3/c1-9(2)3-11(7-17)16-6-10-4-13-14(5-12(10)15)19-8-18-13/h4-5,9,11,16-17H,3,6-8H2,1-2H3
InChIKeyWHSDINFRTWRIHJ-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
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 103700896
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033117
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
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
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640069
(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]-2-methoxyethanamine
CID 43391894
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]-4-methylpentan-1-ol?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol (CID 61246559) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol is CC(C)CC(CO)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol?
The InChIKey is WHSDINFRTWRIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)3-11(7-17)16-6-10-4-13-14(5-12(10)15)19-8-18-13/h4-5,9,11,16-17H,3,6-8H2,1-2H3.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol?
2-[(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 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 61246559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).