N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine

C16H26BrNO2 — CID 115961275

IUPACN-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OCCOC(C)(C)C
InChIInChI=1S/C16H26BrNO2/c1-6-18-11-13-10-14(17)9-12(2)15(13)19-7-8-20-16(3,4)5/h9-10,18H,6-8,11H2,1-5H3
InChIKeyPDNOALUQEDVQRV-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.06
Rot. Bonds7

About N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine

N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine (PubChem CID 115961275) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
PubChem CID115961275
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OCCOC(C)(C)C
InChIInChI=1S/C16H26BrNO2/c1-6-18-11-13-10-14(17)9-12(2)15(13)19-7-8-20-16(3,4)5/h9-10,18H,6-8,11H2,1-5H3
InChIKeyPDNOALUQEDVQRV-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-methylphenyl]methyl]ethanamine
CID 103032918
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362
N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588014
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624
N-[[5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 115961189
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 115961191
N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
CID 112620249
N-[[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961197
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine (CID 115961275) is N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)cc(C)c1OCCOC(C)(C)C.
What is the InChIKey of N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The InChIKey is PDNOALUQEDVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-6-18-11-13-10-14(17)9-12(2)15(13)19-7-8-20-16(3,4)5/h9-10,18H,6-8,11H2,1-5H3.
What are the key properties of N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine has a molecular weight of 344.29 g/mol, XLogP of 4.06, 7 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-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 115961275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).