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

C14H20BrNO2 — CID 2214678

IUPAC2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESC=CCOc1ccc(Br)cc1CNC(C)(C)CO
InChIInChI=1S/C14H20BrNO2/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
InChIKeyAHDQOWDZFHOSJK-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.87
Rot. Bonds7

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

2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol (PubChem CID 2214678) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
PubChem CID2214678
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESC=CCOc1ccc(Br)cc1CNC(C)(C)CO
InChIInChI=1S/C14H20BrNO2/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
InChIKeyAHDQOWDZFHOSJK-UHFFFAOYSA-N
XLogP2.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.87
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?
The IUPAC name of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol (CID 2214678) is 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol is C=CCOc1ccc(Br)cc1CNC(C)(C)CO.
What is the InChIKey of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol?
The InChIKey is AHDQOWDZFHOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/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.
What are the key properties of 2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol?
2-[(5-bromo-2-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol has a molecular weight of 314.22 g/mol, XLogP of 2.87, 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 is sourced from PubChem (CID 2214678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).