N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine

C15H22BrNO — CID 126583192

IUPACN-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
SMILESCCCNCc1cc(CCC)c2c(c1Br)OCC2
InChIInChI=1S/C15H22BrNO/c1-3-5-11-9-12(10-17-7-4-2)14(16)15-13(11)6-8-18-15/h9,17H,3-8,10H2,1-2H3
InChIKeyVKEAFLTVPWMWRX-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.84
Rot. Bonds6

About N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine

N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine (PubChem CID 126583192) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
PubChem CID126583192
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
SMILESCCCNCc1cc(CCC)c2c(c1Br)OCC2
InChIInChI=1S/C15H22BrNO/c1-3-5-11-9-12(10-17-7-4-2)14(16)15-13(11)6-8-18-15/h9,17H,3-8,10H2,1-2H3
InChIKeyVKEAFLTVPWMWRX-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine (CID 126583192) is N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine is CCCNCc1cc(CCC)c2c(c1Br)OCC2.
What is the InChIKey of N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine?
The InChIKey is VKEAFLTVPWMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-5-11-9-12(10-17-7-4-2)14(16)15-13(11)6-8-18-15/h9,17H,3-8,10H2,1-2H3.
What are the key properties of N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine?
N-[(7-bromo-4-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.84, 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-propyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine is sourced from PubChem (CID 126583192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).