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

C14H18BrNO2 — CID 113403290

IUPAC3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
SMILESOC1CC(CNCc2cc(Br)cc3c2OCC3)C1
InChIInChI=1S/C14H18BrNO2/c15-12-5-10-1-2-18-14(10)11(6-12)8-16-7-9-3-13(17)4-9/h5-6,9,13,16-17H,1-4,7-8H2
InChIKeyCSOXGRSZRYWQRS-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.24
Rot. Bonds4

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

3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol (PubChem CID 113403290) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
PubChem CID113403290
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
SMILESOC1CC(CNCc2cc(Br)cc3c2OCC3)C1
InChIInChI=1S/C14H18BrNO2/c15-12-5-10-1-2-18-14(10)11(6-12)8-16-7-9-3-13(17)4-9/h5-6,9,13,16-17H,1-4,7-8H2
InChIKeyCSOXGRSZRYWQRS-UHFFFAOYSA-N
XLogP2.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol with MolForge

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Related Compounds

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-(thian-4-yl)methanamine
CID 104754801
4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962107
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-methyloxolan-2-yl)methanamine
CID 104702213
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
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)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382
2-[1-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750055
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-(4-ethylmorpholin-2-yl)methanamine
CID 104702435

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol (CID 113403290) is 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol is OC1CC(CNCc2cc(Br)cc3c2OCC3)C1.
What is the InChIKey of 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol?
The InChIKey is CSOXGRSZRYWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-5-10-1-2-18-14(10)11(6-12)8-16-7-9-3-13(17)4-9/h5-6,9,13,16-17H,1-4,7-8H2.
What are the key properties of 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol?
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol has a molecular weight of 312.21 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 113403290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).