1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine

C16H16BrNO — CID 65440802

IUPAC1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine
SMILESCCCC(N)c1cc2cc3ccccc3c(Br)c2o1
InChIInChI=1S/C16H16BrNO/c1-2-5-13(18)14-9-11-8-10-6-3-4-7-12(10)15(17)16(11)19-14/h3-4,6-9,13H,2,5,18H2,1H3
InChIKeyWSSMZOSICYDVFH-UHFFFAOYSA-N
MW318.21 g/mol
LogP5.15
Rot. Bonds3

About 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine

1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine (PubChem CID 65440802) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine
PubChem CID65440802
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine
SMILESCCCC(N)c1cc2cc3ccccc3c(Br)c2o1
InChIInChI=1S/C16H16BrNO/c1-2-5-13(18)14-9-11-8-10-6-3-4-7-12(10)15(17)16(11)19-14/h3-4,6-9,13H,2,5,18H2,1H3
InChIKeyWSSMZOSICYDVFH-UHFFFAOYSA-N
XLogP5.15
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(9-bromobenzo[f][1]benzofuran-2-yl)-2,2-dimethylpropan-1-ol
CID 65439182
(1R)-1-(7-fluoro-1-benzofuran-2-yl)butan-1-amine
CID 165455144
(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
N-[(9-bromobenzo[f][1]benzofuran-2-yl)methyl]ethanamine
CID 65438638
(1R)-1-(7-methoxy-1-benzofuran-2-yl)butan-1-amine
CID 165461151
1-(6,7-dichloro-1-benzofuran-2-yl)butan-1-amine
CID 65439823
1-(7-methoxy-5-methyl-1-benzofuran-2-yl)butan-1-amine
CID 65441128
1-(7-tert-butyl-5-methyl-1-benzofuran-2-yl)butan-1-amine
CID 65440579
1-(4,6,7-trimethyl-1-benzofuran-2-yl)butan-1-amine
CID 65440386
1-(7-tert-butyl-5-ethyl-1-benzofuran-2-yl)butan-1-amine
CID 65438290
(9-bromo-3-ethylbenzo[f][1]benzofuran-2-yl)methanamine
CID 104843123
1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine
CID 115410701

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine?
The IUPAC name of 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine (CID 65440802) is 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine.
What is the SMILES notation for 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine?
The canonical SMILES for 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine is CCCC(N)c1cc2cc3ccccc3c(Br)c2o1.
What is the InChIKey of 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine?
The InChIKey is WSSMZOSICYDVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-2-5-13(18)14-9-11-8-10-6-3-4-7-12(10)15(17)16(11)19-14/h3-4,6-9,13H,2,5,18H2,1H3.
What are the key properties of 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine?
1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine has a molecular weight of 318.21 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine is sourced from PubChem (CID 65440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).