N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine

C12H16BrNO — CID 2239378

IUPACN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccc(Br)cc1CNCC
InChIInChI=1S/C12H16BrNO/c1-3-7-15-12-6-5-11(13)8-10(12)9-14-4-2/h3,5-6,8,14H,1,4,7,9H2,2H3
InChIKeyRGNGFMQFTQBQPG-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.12
Rot. Bonds6

About N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine

N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 2239378) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID2239378
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccc(Br)cc1CNCC
InChIInChI=1S/C12H16BrNO/c1-3-7-15-12-6-5-11(13)8-10(12)9-14-4-2/h3,5-6,8,14H,1,4,7,9H2,2H3
InChIKeyRGNGFMQFTQBQPG-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine (CID 2239378) is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1ccc(Br)cc1CNCC.
What is the InChIKey of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is RGNGFMQFTQBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-7-15-12-6-5-11(13)8-10(12)9-14-4-2/h3,5-6,8,14H,1,4,7,9H2,2H3.
What are the key properties of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine?
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 270.17 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 2239378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).