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

C14H16BrNO3 — CID 60781986

IUPACmethyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
SMILESC#CCOc1ccc(Br)cc1CNC(C)C(=O)OC
InChIInChI=1S/C14H16BrNO3/c1-4-7-19-13-6-5-12(15)8-11(13)9-16-10(2)14(17)18-3/h1,5-6,8,10,16H,7,9H2,2-3H3
InChIKeyIBPRTKRYBCXTDF-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.11
Rot. Bonds6

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

methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate (PubChem CID 60781986) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
PubChem CID60781986
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
SMILESC#CCOc1ccc(Br)cc1CNC(C)C(=O)OC
InChIInChI=1S/C14H16BrNO3/c1-4-7-19-13-6-5-12(15)8-11(13)9-16-10(2)14(17)18-3/h1,5-6,8,10,16H,7,9H2,2-3H3
InChIKeyIBPRTKRYBCXTDF-UHFFFAOYSA-N
XLogP2.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.11
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

(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
CID 60782027
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398329
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
CID 113250252
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate (CID 60781986) is methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate is C#CCOc1ccc(Br)cc1CNC(C)C(=O)OC.
What is the InChIKey of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate?
The InChIKey is IBPRTKRYBCXTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-4-7-19-13-6-5-12(15)8-11(13)9-16-10(2)14(17)18-3/h1,5-6,8,10,16H,7,9H2,2-3H3.
What are the key properties of methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate?
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate has a molecular weight of 326.19 g/mol, XLogP of 2.11, 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]propanoate is sourced from PubChem (CID 60781986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).