N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine

C16H24BrNO2 — CID 115961747

IUPACN-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESC=C(CC)COc1c(C)cc(Br)cc1CNCCOC
InChIInChI=1S/C16H24BrNO2/c1-5-12(2)11-20-16-13(3)8-15(17)9-14(16)10-18-6-7-19-4/h8-9,18H,2,5-7,10-11H2,1,3-4H3
InChIKeyDMWHRVGZKZVVPV-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.84
Rot. Bonds9

About N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 115961747) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID115961747
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESC=C(CC)COc1c(C)cc(Br)cc1CNCCOC
InChIInChI=1S/C16H24BrNO2/c1-5-12(2)11-20-16-13(3)8-15(17)9-14(16)10-18-6-7-19-4/h8-9,18H,2,5-7,10-11H2,1,3-4H3
InChIKeyDMWHRVGZKZVVPV-UHFFFAOYSA-N
XLogP3.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
N-[[5-bromo-3-methyl-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961780
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanamide
CID 115961741
2-methoxy-N-[[2-(2-methylidenebutoxy)phenyl]methyl]ethanamine
CID 66047570
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine (CID 115961747) is N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine is C=C(CC)COc1c(C)cc(Br)cc1CNCCOC.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is DMWHRVGZKZVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-12(2)11-20-16-13(3)8-15(17)9-14(16)10-18-6-7-19-4/h8-9,18H,2,5-7,10-11H2,1,3-4H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 342.28 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115961747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).