5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile

C16H21BrN2O — CID 104757981

IUPAC5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrN2O/c1-16(2,5-3-6-18)11-19-10-13-9-14(17)8-12-4-7-20-15(12)13/h8-9,19H,3-5,7,10-11H2,1-2H3
InChIKeyAKUYNPZAXBEKBP-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.80
Rot. Bonds6

About 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile

5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile (PubChem CID 104757981) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile
PubChem CID104757981
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrN2O/c1-16(2,5-3-6-18)11-19-10-13-9-14(17)8-12-4-7-20-15(12)13/h8-9,19H,3-5,7,10-11H2,1-2H3
InChIKeyAKUYNPZAXBEKBP-UHFFFAOYSA-N
XLogP3.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104703029
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
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 113403702
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
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]-2,2-diethoxyethanamine
CID 104702398
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 104702070

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile (CID 104757981) is 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile?
The InChIKey is AKUYNPZAXBEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-16(2,5-3-6-18)11-19-10-13-9-14(17)8-12-4-7-20-15(12)13/h8-9,19H,3-5,7,10-11H2,1-2H3.
What are the key properties of 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile?
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile has a molecular weight of 337.26 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 104757981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).