N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine

C18H22BrNO — CID 115961171

IUPACN-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OC(C)c1ccccc1
InChIInChI=1S/C18H22BrNO/c1-4-20-12-16-11-17(19)10-13(2)18(16)21-14(3)15-8-6-5-7-9-15/h5-11,14,20H,4,12H2,1-3H3
InChIKeyPGOVYONMVFKXPB-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.01
Rot. Bonds6

About N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine

N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine (PubChem CID 115961171) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine
PubChem CID115961171
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OC(C)c1ccccc1
InChIInChI=1S/C18H22BrNO/c1-4-20-12-16-11-17(19)10-13(2)18(16)21-14(3)15-8-6-5-7-9-15/h5-11,14,20H,4,12H2,1-3H3
InChIKeyPGOVYONMVFKXPB-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]ethanamine
CID 115962662
N-[[3-methyl-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
CID 115952747
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
N-[[4-methyl-2-(1-phenylethoxy)pyrimidin-5-yl]methyl]ethanamine
CID 83189196
4-bromo-2-(ethylaminomethyl)-6-methylphenol
CID 112553820
N-[[5-bromo-3-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 115961186
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine (CID 115961171) is N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine is CCNCc1cc(Br)cc(C)c1OC(C)c1ccccc1.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine?
The InChIKey is PGOVYONMVFKXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-20-12-16-11-17(19)10-13(2)18(16)21-14(3)15-8-6-5-7-9-15/h5-11,14,20H,4,12H2,1-3H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine?
N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine has a molecular weight of 348.28 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 115961171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).