methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate

C15H18BrNO3 — CID 60782027

IUPACmethyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
SMILESC#CCOc1ccc(Br)cc1CNC(C)(C)C(=O)OC
InChIInChI=1S/C15H18BrNO3/c1-5-8-20-13-7-6-12(16)9-11(13)10-17-15(2,3)14(18)19-4/h1,6-7,9,17H,8,10H2,2-4H3
InChIKeyVUAPOSITHKDKMJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate

methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 60782027) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
PubChem CID60782027
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
SMILESC#CCOc1ccc(Br)cc1CNC(C)(C)C(=O)OC
InChIInChI=1S/C15H18BrNO3/c1-5-8-20-13-7-6-12(16)9-11(13)10-17-15(2,3)14(18)19-4/h1,6-7,9,17H,8,10H2,2-4H3
InChIKeyVUAPOSITHKDKMJ-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate (CID 60782027) is methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate is C#CCOc1ccc(Br)cc1CNC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is VUAPOSITHKDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-5-8-20-13-7-6-12(16)9-11(13)10-17-15(2,3)14(18)19-4/h1,6-7,9,17H,8,10H2,2-4H3.
What are the key properties of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate?
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 340.22 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 60782027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).