1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine

C17H28N2O — CID 65074136

IUPAC1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine
SMILESCCCN1CCCC(NC2CCCc3occc32)CC1
InChIInChI=1S/C17H28N2O/c1-2-10-19-11-4-5-14(8-12-19)18-16-6-3-7-17-15(16)9-13-20-17/h9,13-14,16,18H,2-8,10-12H2,1H3
InChIKeyYQBDAWJHZQPRHG-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.51
Rot. Bonds4

About 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine

1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine (PubChem CID 65074136) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine.

Molecular Properties

Compound Name1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine
PubChem CID65074136
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine
SMILESCCCN1CCCC(NC2CCCc3occc32)CC1
InChIInChI=1S/C17H28N2O/c1-2-10-19-11-4-5-14(8-12-19)18-16-6-3-7-17-15(16)9-13-20-17/h9,13-14,16,18H,2-8,10-12H2,1H3
InChIKeyYQBDAWJHZQPRHG-UHFFFAOYSA-N
XLogP3.51
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine?
The IUPAC name of 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine (CID 65074136) is 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine.
What is the SMILES notation for 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine?
The canonical SMILES for 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine is CCCN1CCCC(NC2CCCc3occc32)CC1.
What is the InChIKey of 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine?
The InChIKey is YQBDAWJHZQPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-10-19-11-4-5-14(8-12-19)18-16-6-3-7-17-15(16)9-13-20-17/h9,13-14,16,18H,2-8,10-12H2,1H3.
What are the key properties of 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine?
1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine has a molecular weight of 276.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepan-4-amine is sourced from PubChem (CID 65074136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).