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

C14H20BrNO2 — CID 113293881

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H20BrNO2/c1-14(2,9-17)8-16-7-12-6-10-5-11(15)3-4-13(10)18-12/h3-5,12,16-17H,6-9H2,1-2H3
InChIKeyVZEJNWXLRAMOPI-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.36
Rot. Bonds5

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

3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 113293881) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
PubChem CID113293881
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H20BrNO2/c1-14(2,9-17)8-16-7-12-6-10-5-11(15)3-4-13(10)18-12/h3-5,12,16-17H,6-9H2,1-2H3
InChIKeyVZEJNWXLRAMOPI-UHFFFAOYSA-N
XLogP2.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

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
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
[(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
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylpentan-2-amine
CID 113471695
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-cyclopentylethanamine
CID 66392786
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methoxypropan-2-ol
CID 66391841
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
CID 66393370
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol (CID 113293881) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is VZEJNWXLRAMOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,9-17)8-16-7-12-6-10-5-11(15)3-4-13(10)18-12/h3-5,12,16-17H,6-9H2,1-2H3.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol?
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 314.22 g/mol, XLogP of 2.36, 5 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-2-yl)methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 113293881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).