N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine

C15H24BrNO2 — CID 112588180

IUPACN-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H24BrNO2/c1-5-17-11-12-6-7-14(13(16)10-12)18-8-9-19-15(2,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3
InChIKeyHLAMVIPFJNBRDQ-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.75
Rot. Bonds7

About N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine

N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine (PubChem CID 112588180) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
PubChem CID112588180
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC NameN-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOC(C)(C)C)c(Br)c1
InChIInChI=1S/C15H24BrNO2/c1-5-17-11-12-6-7-14(13(16)10-12)18-8-9-19-15(2,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3
InChIKeyHLAMVIPFJNBRDQ-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.75
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-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[[5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588014
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
CID 63047238
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine (CID 112588180) is N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine is CCNCc1ccc(OCCOC(C)(C)C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
The InChIKey is HLAMVIPFJNBRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-5-17-11-12-6-7-14(13(16)10-12)18-8-9-19-15(2,3)4/h6-7,10,17H,5,8-9,11H2,1-4H3.
What are the key properties of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine has a molecular weight of 330.27 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 112588180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).