N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine

C15H20BrNO — CID 113303050

IUPACN-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1cc2cc(Br)cc(C(C)C)c2o1
InChIInChI=1S/C15H20BrNO/c1-4-5-17-9-13-7-11-6-12(16)8-14(10(2)3)15(11)18-13/h6-8,10,17H,4-5,9H2,1-3H3
InChIKeyKPKUXWBMJRRBPB-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.82
Rot. Bonds5

About N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine

N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 113303050) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID113303050
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC NameN-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1cc2cc(Br)cc(C(C)C)c2o1
InChIInChI=1S/C15H20BrNO/c1-4-5-17-9-13-7-11-6-12(16)8-14(10(2)3)15(11)18-13/h6-8,10,17H,4-5,9H2,1-3H3
InChIKeyKPKUXWBMJRRBPB-UHFFFAOYSA-N
XLogP4.82
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 115402991
N-[(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440938
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440369
N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440555
N-[(5-bromo-7-chloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438424
N-[(5-bromo-6-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 115410691
N-[(7-bromo-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438810
2-bromo-N-(2-methylpentan-3-yl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106018821
N-[(5-ethoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440731
(5-methyl-7-propan-2-yl-1-benzofuran-2-yl)methanol
CID 139376562
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440562
N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624854

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 113303050) is N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1cc2cc(Br)cc(C(C)C)c2o1.
What is the InChIKey of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is KPKUXWBMJRRBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-4-5-17-9-13-7-11-6-12(16)8-14(10(2)3)15(11)18-13/h6-8,10,17H,4-5,9H2,1-3H3.
What are the key properties of N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 310.24 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 113303050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).