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

C15H22BrNO3 — CID 104702398

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1cc(Br)cc2c1OCC2)OCC
InChIInChI=1S/C15H22BrNO3/c1-3-18-14(19-4-2)10-17-9-12-8-13(16)7-11-5-6-20-15(11)12/h7-8,14,17H,3-6,9-10H2,1-2H3
InChIKeySOAKXDPFKNVZHM-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.87
Rot. Bonds8

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine (PubChem CID 104702398) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
PubChem CID104702398
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1cc(Br)cc2c1OCC2)OCC
InChIInChI=1S/C15H22BrNO3/c1-3-18-14(19-4-2)10-17-9-12-8-13(16)7-11-5-6-20-15(11)12/h7-8,14,17H,3-6,9-10H2,1-2H3
InChIKeySOAKXDPFKNVZHM-UHFFFAOYSA-N
XLogP2.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
CID 103265091
methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
CID 103491894
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]-1-cycloheptylmethanamine
CID 104702152
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine
CID 167805940
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine (CID 104702398) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine is CCOC(CNCc1cc(Br)cc2c1OCC2)OCC.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine?
The InChIKey is SOAKXDPFKNVZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-18-14(19-4-2)10-17-9-12-8-13(16)7-11-5-6-20-15(11)12/h7-8,14,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine has a molecular weight of 344.25 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 104702398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).