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

C12H17BrClNO2 — CID 2988300

IUPAC2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNCCO.Cl
InChIInChI=1S/C12H16BrNO2.ClH/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;1H
InChIKeyRHDVRKSGVMFPCJ-UHFFFAOYSA-N
MW322.63 g/mol
LogP2.52
Rot. Bonds7

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

2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 2988300) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID2988300
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNCCO.Cl
InChIInChI=1S/C12H16BrNO2.ClH/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;1H
InChIKeyRHDVRKSGVMFPCJ-UHFFFAOYSA-N
XLogP2.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 52.52
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;hydrochloride?
The IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride (CID 2988300) is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride is C=CCOc1ccc(Br)cc1CNCCO.Cl.
What is the InChIKey of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is RHDVRKSGVMFPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/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;1H.
What are the key properties of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 2.52, 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;hydrochloride is sourced from PubChem (CID 2988300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).