N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine

C16H21F2NO — CID 114377274

IUPACN-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc2c(F)c(F)ccc2c1CC(C)C
InChIInChI=1S/C16H21F2NO/c1-4-7-19-9-14-12(8-10(2)3)11-5-6-13(17)15(18)16(11)20-14/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyTXNPDSJCGGJYJC-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.41
Rot. Bonds6

About N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine

N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine (PubChem CID 114377274) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
PubChem CID114377274
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc2c(F)c(F)ccc2c1CC(C)C
InChIInChI=1S/C16H21F2NO/c1-4-7-19-9-14-12(8-10(2)3)11-5-6-13(17)15(18)16(11)20-14/h5-6,10,19H,4,7-9H2,1-3H3
InChIKeyTXNPDSJCGGJYJC-UHFFFAOYSA-N
XLogP4.41
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[6,7-difluoro-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]propan-1-amine
CID 114377531
N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377730
N-[(3-ethyl-6,7-difluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 104843151
N-[(6-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 116691518
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104842849
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-[(3-ethyl-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843012
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
N-[(3,7-diethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843086
N-[[7-ethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376971
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine (CID 114377274) is N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine is CCCNCc1oc2c(F)c(F)ccc2c1CC(C)C.
What is the InChIKey of N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
The InChIKey is TXNPDSJCGGJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-4-7-19-9-14-12(8-10(2)3)11-5-6-13(17)15(18)16(11)20-14/h5-6,10,19H,4,7-9H2,1-3H3.
What are the key properties of N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine?
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114377274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).