methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate

C13H15BrClNO3 — CID 103491894

IUPACmethyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H15BrClNO3/c1-18-13(17)11(15)7-16-6-9-5-10(14)4-8-2-3-19-12(8)9/h4-5,11,16H,2-3,6-7H2,1H3
InChIKeyICJBAPAMTZNDPB-UHFFFAOYSA-N
MW348.62 g/mol
LogP2.25
Rot. Bonds5

About methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate

methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate (PubChem CID 103491894) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
PubChem CID103491894
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Namemethyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H15BrClNO3/c1-18-13(17)11(15)7-16-6-9-5-10(14)4-8-2-3-19-12(8)9/h4-5,11,16H,2-3,6-7H2,1H3
InChIKeyICJBAPAMTZNDPB-UHFFFAOYSA-N
XLogP2.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
CID 103265091
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 104702388
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
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]-3-methylbutanamide
CID 104702736
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
CID 104702557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate?
The IUPAC name of methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate (CID 103491894) is methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate?
The canonical SMILES for methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate is COC(=O)C(Cl)CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate?
The InChIKey is ICJBAPAMTZNDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-18-13(17)11(15)7-16-6-9-5-10(14)4-8-2-3-19-12(8)9/h4-5,11,16H,2-3,6-7H2,1H3.
What are the key properties of methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate?
methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate has a molecular weight of 348.62 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate is sourced from PubChem (CID 103491894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).