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

C15H22BrNO3 — CID 103271178

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc2c(cc1Br)OCO2)C(C)C
InChIInChI=1S/C15H22BrNO3/c1-4-18-8-13(10(2)3)17-7-11-5-14-15(6-12(11)16)20-9-19-14/h5-6,10,13,17H,4,7-9H2,1-3H3
InChIKeyDPCVCAMMNYPMTN-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.33
Rot. Bonds7

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine (PubChem CID 103271178) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
PubChem CID103271178
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc2c(cc1Br)OCO2)C(C)C
InChIInChI=1S/C15H22BrNO3/c1-4-18-8-13(10(2)3)17-7-11-5-14-15(6-12(11)16)20-9-19-14/h5-6,10,13,17H,4,7-9H2,1-3H3
InChIKeyDPCVCAMMNYPMTN-UHFFFAOYSA-N
XLogP3.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 103700896
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033117
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 103271091
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 61246559
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
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271782
N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271033

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine (CID 103271178) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine is CCOCC(NCc1cc2c(cc1Br)OCO2)C(C)C.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The InChIKey is DPCVCAMMNYPMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-18-8-13(10(2)3)17-7-11-5-14-15(6-12(11)16)20-9-19-14/h5-6,10,13,17H,4,7-9H2,1-3H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine has a molecular weight of 344.25 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 103271178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).