1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol

C13H18BrNO3 — CID 66391841

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C13H18BrNO3/c1-17-8-11(16)6-15-7-12-5-9-4-10(14)2-3-13(9)18-12/h2-4,11-12,15-16H,5-8H2,1H3
InChIKeyKWNHSXOWNRDTGZ-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.35
Rot. Bonds6

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol (PubChem CID 66391841) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol
PubChem CID66391841
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C13H18BrNO3/c1-17-8-11(16)6-15-7-12-5-9-4-10(14)2-3-13(9)18-12/h2-4,11-12,15-16H,5-8H2,1H3
InChIKeyKWNHSXOWNRDTGZ-UHFFFAOYSA-N
XLogP1.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol
CID 114093471
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293881
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66394154
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114942157
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
CID 66393370
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
CID 66392786

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol (CID 66391841) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol is COCC(O)CNCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol?
The InChIKey is KWNHSXOWNRDTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-17-8-11(16)6-15-7-12-5-9-4-10(14)2-3-13(9)18-12/h2-4,11-12,15-16H,5-8H2,1H3.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol?
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol has a molecular weight of 316.20 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 66391841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).