N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine

C16H21BrFNO — CID 114377531

IUPACN-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc2c(Br)ccc(F)c2c1CC(C)C
InChIInChI=1S/C16H21BrFNO/c1-4-7-19-9-14-11(8-10(2)3)15-13(18)6-5-12(17)16(15)20-14/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyWFEQFKPSMKGGAG-UHFFFAOYSA-N
MW342.25 g/mol
LogP5.03
Rot. Bonds6

About N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine

N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine (PubChem CID 114377531) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
PubChem CID114377531
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC NameN-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc2c(Br)ccc(F)c2c1CC(C)C
InChIInChI=1S/C16H21BrFNO/c1-4-7-19-9-14-11(8-10(2)3)15-13(18)6-5-12(17)16(15)20-14/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyWFEQFKPSMKGGAG-UHFFFAOYSA-N
XLogP5.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.25
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377274
N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381
N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 102990738
N-[[4-fluoro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]cyclopropanamine
CID 102990769
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843203
N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 107287762
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 63523291
1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377515
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[(3-ethyl-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843012

Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine (CID 114377531) is N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine is CCCNCc1oc2c(Br)ccc(F)c2c1CC(C)C.
What is the InChIKey of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
The InChIKey is WFEQFKPSMKGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-4-7-19-9-14-11(8-10(2)3)15-13(18)6-5-12(17)16(15)20-14/h5-6,10,19H,4,7-9H2,1-3H3.
What are the key properties of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine has a molecular weight of 342.25 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114377531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).