1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine

C17H20BrNO2 — CID 63638903

IUPAC1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine
SMILESCc1ccc(C(C)N)c(OCCOc2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrNO2/c1-12-6-7-16(13(2)19)17(10-12)21-9-8-20-15-5-3-4-14(18)11-15/h3-7,10-11,13H,8-9,19H2,1-2H3
InChIKeyJOUZIQRKGWOXAA-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.24
Rot. Bonds6

About 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine

1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine (PubChem CID 63638903) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine
PubChem CID63638903
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine
SMILESCc1ccc(C(C)N)c(OCCOc2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrNO2/c1-12-6-7-16(13(2)19)17(10-12)21-9-8-20-15-5-3-4-14(18)11-15/h3-7,10-11,13H,8-9,19H2,1-2H3
InChIKeyJOUZIQRKGWOXAA-UHFFFAOYSA-N
XLogP4.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine 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

1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanol
CID 63650431
(1S)-1-[2-[2-(3-bromophenoxy)ethoxy]-5-methylphenyl]ethanol
CID 78933736
2-[2-(3-bromophenoxy)ethoxy]-1-fluoro-4-methylbenzene
CID 64854074
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1R)-1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethanamine
CID 63639630
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
CID 63650862
2-[2-[2-(1-aminoethyl)-5-methylphenoxy]ethoxy]ethanol
CID 63639091
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
2-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-1-propan-2-ylbenzene
CID 2283471

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine (CID 63638903) is 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine is Cc1ccc(C(C)N)c(OCCOc2cccc(Br)c2)c1.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine?
The InChIKey is JOUZIQRKGWOXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12-6-7-16(13(2)19)17(10-12)21-9-8-20-15-5-3-4-14(18)11-15/h3-7,10-11,13H,8-9,19H2,1-2H3.
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine?
1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine is sourced from PubChem (CID 63638903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).