2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine

C13H18BrNO2 — CID 54931058

IUPAC2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
SMILESC=C(C)COc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C13H18BrNO2/c1-9(2)8-17-13-11(14)6-10(4-5-15)7-12(13)16-3/h6-7H,1,4-5,8,15H2,2-3H3
InChIKeyPWNCWFLNXDKCNZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds6

About 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine

2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine (PubChem CID 54931058) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
PubChem CID54931058
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
SMILESC=C(C)COc1c(Br)cc(CCN)cc1OC
InChIInChI=1S/C13H18BrNO2/c1-9(2)8-17-13-11(14)6-10(4-5-15)7-12(13)16-3/h6-7H,1,4-5,8,15H2,2-3H3
InChIKeyPWNCWFLNXDKCNZ-UHFFFAOYSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
CID 62310802
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
3-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79620613
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536
2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
2-[3-bromo-5-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643588

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine (CID 54931058) is 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine is C=C(C)COc1c(Br)cc(CCN)cc1OC.
What is the InChIKey of 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine?
The InChIKey is PWNCWFLNXDKCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)8-17-13-11(14)6-10(4-5-15)7-12(13)16-3/h6-7H,1,4-5,8,15H2,2-3H3.
What are the key properties of 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine?
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine has a molecular weight of 300.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine is sourced from PubChem (CID 54931058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).