2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine

C13H18BrNO — CID 114476290

IUPAC2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1c(Br)cccc1CCN
InChIInChI=1S/C13H18BrNO/c1-10(2)7-9-16-13-11(6-8-15)4-3-5-12(13)14/h3-5H,1,6-9,15H2,2H3
InChIKeyGTJPJNWVMRJOOC-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.30
Rot. Bonds6

About 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine

2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine (PubChem CID 114476290) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
PubChem CID114476290
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1c(Br)cccc1CCN
InChIInChI=1S/C13H18BrNO/c1-10(2)7-9-16-13-11(6-8-15)4-3-5-12(13)14/h3-5H,1,6-9,15H2,2H3
InChIKeyGTJPJNWVMRJOOC-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471527
3-[2-(2-aminoethyl)-6-bromophenoxy]-N-methylpropanamide
CID 62326107
N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114471631
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
2-(3-bromo-2-decoxyphenyl)ethanamine
CID 63421842
2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
2-[3-bromo-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 61391911
2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 62937844
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
2-[2-(3-methylbut-3-enoxymethyl)phenyl]ethanamine
CID 114470709
2-[3-bromo-2-(2,3-dichloroprop-2-enoxy)phenyl]ethanamine
CID 79172889
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine (CID 114476290) is 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine is C=C(C)CCOc1c(Br)cccc1CCN.
What is the InChIKey of 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The InChIKey is GTJPJNWVMRJOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10(2)7-9-16-13-11(6-8-15)4-3-5-12(13)14/h3-5H,1,6-9,15H2,2H3.
What are the key properties of 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine has a molecular weight of 284.20 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine is sourced from PubChem (CID 114476290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).