2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine

C16H18BrNO2 — CID 60690670

IUPAC2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO2/c1-19-16-4-2-3-13(11-16)12-18-9-10-20-15-7-5-14(17)6-8-15/h2-8,11,18H,9-10,12H2,1H3
InChIKeyKCGPYFHFGDUPQH-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.63
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine

2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 60690670) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID60690670
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CNCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrNO2/c1-19-16-4-2-3-13(11-16)12-18-9-10-20-15-7-5-14(17)6-8-15/h2-8,11,18H,9-10,12H2,1H3
InChIKeyKCGPYFHFGDUPQH-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.63
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

2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 62503504
2-(3-methoxyphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 86854917
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 114293504
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 17400822
2-(4-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60690018
2-[(3-methoxyphenyl)methylamino]ethyl 2-methoxyacetate
CID 82533040
N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63057256

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine (CID 60690670) is 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CNCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is KCGPYFHFGDUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-16-4-2-3-13(11-16)12-18-9-10-20-15-7-5-14(17)6-8-15/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine?
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 336.23 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60690670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).