N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine

C16H22BrN3O — CID 115961191

IUPACN-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OCCn1ccnc1C
InChIInChI=1S/C16H22BrN3O/c1-4-18-11-14-10-15(17)9-12(2)16(14)21-8-7-20-6-5-19-13(20)3/h5-6,9-10,18H,4,7-8,11H2,1-3H3
InChIKeyHYJGTLZOBICFFP-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.45
Rot. Bonds7

About N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine

N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine (PubChem CID 115961191) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine
PubChem CID115961191
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OCCn1ccnc1C
InChIInChI=1S/C16H22BrN3O/c1-4-18-11-14-10-15(17)9-12(2)16(14)21-8-7-20-6-5-19-13(20)3/h5-6,9-10,18H,4,7-8,11H2,1-3H3
InChIKeyHYJGTLZOBICFFP-UHFFFAOYSA-N
XLogP3.45
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 115961189
N-[[3-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 115953317
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
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
N-[[5-bromo-3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 115961239
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362
N-methyl-1-[3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methanamine
CID 112608370
[5-bromo-3-methyl-2-(2-pyrazol-1-ylethoxy)phenyl]methanol
CID 112620958
N-[[5-bromo-2-[(5-bromo-3-pyridinyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 104796493
N-[[5-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961132

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine (CID 115961191) is N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)cc(C)c1OCCn1ccnc1C.
What is the InChIKey of N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine?
The InChIKey is HYJGTLZOBICFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-18-11-14-10-15(17)9-12(2)16(14)21-8-7-20-6-5-19-13(20)3/h5-6,9-10,18H,4,7-8,11H2,1-3H3.
What are the key properties of N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine has a molecular weight of 352.28 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 115961191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).