N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

C16H24BrNO2 — CID 102904498

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCc1cc2c(cc1Br)OCO2)C(C)C
InChIInChI=1S/C16H24BrNO2/c1-10(2)13(11(3)4)8-18-7-12-5-15-16(6-14(12)17)20-9-19-15/h5-6,10-11,13,18H,7-9H2,1-4H3
InChIKeyGXVMHDZDTJFOSW-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.20
Rot. Bonds6

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102904498) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102904498
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCc1cc2c(cc1Br)OCO2)C(C)C
InChIInChI=1S/C16H24BrNO2/c1-10(2)13(11(3)4)8-18-7-12-5-15-16(6-14(12)17)20-9-19-15/h5-6,10-11,13,18H,7-9H2,1-4H3
InChIKeyGXVMHDZDTJFOSW-UHFFFAOYSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
CID 63295167
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 103700896
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (CID 102904498) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is CC(C)C(CNCc1cc2c(cc1Br)OCO2)C(C)C.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is GXVMHDZDTJFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-10(2)13(11(3)4)8-18-7-12-5-15-16(6-14(12)17)20-9-19-15/h5-6,10-11,13,18H,7-9H2,1-4H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102904498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).