2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride

C14H21BrClNO2 — CID 2959669

IUPAC2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNC(C)(C)CO.Cl
InChIInChI=1S/C14H20BrNO2.ClH/c1-4-7-18-13-6-5-12(15)8-11(13)9-16-14(2,3)10-17;/h4-6,8,16-17H,1,7,9-10H2,2-3H3;1H
InChIKeyQNQBAICJEQEIAX-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.30
Rot. Bonds7

About 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride

2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride (PubChem CID 2959669) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
PubChem CID2959669
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNC(C)(C)CO.Cl
InChIInChI=1S/C14H20BrNO2.ClH/c1-4-7-18-13-6-5-12(15)8-11(13)9-16-14(2,3)10-17;/h4-6,8,16-17H,1,7,9-10H2,2-3H3;1H
InChIKeyQNQBAICJEQEIAX-UHFFFAOYSA-N
XLogP3.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride (CID 2959669) is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride is C=CCOc1ccc(Br)cc1CNC(C)(C)CO.Cl.
What is the InChIKey of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
The InChIKey is QNQBAICJEQEIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2.ClH/c1-4-7-18-13-6-5-12(15)8-11(13)9-16-14(2,3)10-17;/h4-6,8,16-17H,1,7,9-10H2,2-3H3;1H.
What are the key properties of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride?
2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride has a molecular weight of 350.68 g/mol, XLogP of 3.30, 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]-2-methylpropan-1-ol;hydrochloride is sourced from PubChem (CID 2959669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).