1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine

C12H16BrNO — CID 102947422

IUPAC1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
SMILESC=CCOc1cc(Br)ccc1C(C)NC
InChIInChI=1S/C12H16BrNO/c1-4-7-15-12-8-10(13)5-6-11(12)9(2)14-3/h4-6,8-9,14H,1,7H2,2-3H3
InChIKeyXTMNPWUHOTZHIC-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine

1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine (PubChem CID 102947422) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
PubChem CID102947422
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
SMILESC=CCOc1cc(Br)ccc1C(C)NC
InChIInChI=1S/C12H16BrNO/c1-4-7-15-12-8-10(13)5-6-11(12)9(2)14-3/h4-6,8-9,14H,1,7H2,2-3H3
InChIKeyXTMNPWUHOTZHIC-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.29
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

1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
(1S)-N-methyl-1-(2-prop-2-enoxyphenyl)ethanamine
CID 137320021
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 102947591
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
CID 82976374
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373
1-[4-bromo-2-(5-bromo-2-methylphenoxy)phenyl]-N-methylethanamine
CID 107284810

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine (CID 102947422) is 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine is C=CCOc1cc(Br)ccc1C(C)NC.
What is the InChIKey of 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine?
The InChIKey is XTMNPWUHOTZHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-4-7-15-12-8-10(13)5-6-11(12)9(2)14-3/h4-6,8-9,14H,1,7H2,2-3H3.
What are the key properties of 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine?
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine has a molecular weight of 270.17 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 102947422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).