ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate

C15H20BrNO4 — CID 103265091

IUPACethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H20BrNO4/c1-2-20-14(19)7-13(18)9-17-8-11-6-12(16)5-10-3-4-21-15(10)11/h5-6,13,17-18H,2-4,7-9H2,1H3
InChIKeyDMXVZFGDMPQMBT-UHFFFAOYSA-N
MW358.23 g/mol
LogP1.79
Rot. Bonds7

About ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate

ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate (PubChem CID 103265091) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
PubChem CID103265091
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H20BrNO4/c1-2-20-14(19)7-13(18)9-17-8-11-6-12(16)5-10-3-4-21-15(10)11/h5-6,13,17-18H,2-4,7-9H2,1H3
InChIKeyDMXVZFGDMPQMBT-UHFFFAOYSA-N
XLogP1.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
CID 103491894
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 104702388
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
CID 104702354
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
3-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pentanamide
CID 104702478
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]hexanamide
CID 104702617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate (CID 103265091) is ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate?
The InChIKey is DMXVZFGDMPQMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-2-20-14(19)7-13(18)9-17-8-11-6-12(16)5-10-3-4-21-15(10)11/h5-6,13,17-18H,2-4,7-9H2,1H3.
What are the key properties of ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate?
ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate has a molecular weight of 358.23 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 103265091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).