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

C16H26BrNO3 — CID 115942254

IUPACN-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCOC(C)(C)C)c(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-16(2,3)21-10-9-20-15-6-5-13(11-14(15)17)12-18-7-8-19-4/h5-6,11,18H,7-10,12H2,1-4H3
InChIKeyIPGIGLOBJDLAFV-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.38
Rot. Bonds9

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

N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine (PubChem CID 115942254) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
PubChem CID115942254
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCOC(C)(C)C)c(Br)c1
InChIInChI=1S/C16H26BrNO3/c1-16(2,3)21-10-9-20-15-6-5-13(11-14(15)17)12-18-7-8-19-4/h5-6,11,18H,7-10,12H2,1-4H3
InChIKeyIPGIGLOBJDLAFV-UHFFFAOYSA-N
XLogP3.38
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
2-methoxy-N-[[4-methoxy-3-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65364721
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine (CID 115942254) is N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(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]-2-methoxyethanamine?
The InChIKey is IPGIGLOBJDLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-16(2,3)21-10-9-20-15-6-5-13(11-14(15)17)12-18-7-8-19-4/h5-6,11,18H,7-10,12H2,1-4H3.
What are the key properties of N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 360.29 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-methoxyethanamine is sourced from PubChem (CID 115942254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).