N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine

C17H28BrNO2 — CID 103032782

IUPACN-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOC(C)(C)CCOc1ccc(Br)cc1CNCC(C)C
InChIInChI=1S/C17H28BrNO2/c1-13(2)11-19-12-14-10-15(18)6-7-16(14)21-9-8-17(3,4)20-5/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyMFIUTBVTKZJOBX-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.39
Rot. Bonds9

About N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 103032782) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID103032782
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOC(C)(C)CCOc1ccc(Br)cc1CNCC(C)C
InChIInChI=1S/C17H28BrNO2/c1-13(2)11-19-12-14-10-15(18)6-7-16(14)21-9-8-17(3,4)20-5/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyMFIUTBVTKZJOBX-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106667606
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[5-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056495
N-[[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106667621
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053907
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
N-[[2-(3-methoxy-3-methylbutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 103032811
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
N-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 107696753

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 103032782) is N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine is COC(C)(C)CCOc1ccc(Br)cc1CNCC(C)C.
What is the InChIKey of N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is MFIUTBVTKZJOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-13(2)11-19-12-14-10-15(18)6-7-16(14)21-9-8-17(3,4)20-5/h6-7,10,13,19H,8-9,11-12H2,1-5H3.
What are the key properties of N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103032782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).