2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol

C12H16BrNO2 — CID 2988301

IUPAC2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol
SMILESC=CCOc1ccc(Br)cc1CNCCO
InChIInChI=1S/C12H16BrNO2/c1-2-7-16-12-4-3-11(13)8-10(12)9-14-5-6-15/h2-4,8,14-15H,1,5-7,9H2
InChIKeyBOLTZWCBZGMTGY-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.10
Rot. Bonds7

About 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol

2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol (PubChem CID 2988301) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol
PubChem CID2988301
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol
SMILESC=CCOc1ccc(Br)cc1CNCCO
InChIInChI=1S/C12H16BrNO2/c1-2-7-16-12-4-3-11(13)8-10(12)9-14-5-6-15/h2-4,8,14-15H,1,5-7,9H2
InChIKeyBOLTZWCBZGMTGY-UHFFFAOYSA-N
XLogP2.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol?
The IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol (CID 2988301) is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol?
The canonical SMILES for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol is C=CCOc1ccc(Br)cc1CNCCO.
What is the InChIKey of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol?
The InChIKey is BOLTZWCBZGMTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-7-16-12-4-3-11(13)8-10(12)9-14-5-6-15/h2-4,8,14-15H,1,5-7,9H2.
What are the key properties of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol?
2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol has a molecular weight of 286.17 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol is sourced from PubChem (CID 2988301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).