4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol

C16H21NO2 — CID 177206939

IUPAC4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol
SMILESCCCCC1Cc2oc3ccc(O)cc3c2CCN1
InChIInChI=1S/C16H21NO2/c1-2-3-4-11-9-16-13(7-8-17-11)14-10-12(18)5-6-15(14)19-16/h5-6,10-11,17-18H,2-4,7-9H2,1H3
InChIKeyXDSWHPHJBSRUAL-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.39
Rot. Bonds3

About 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol

4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol (PubChem CID 177206939) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol.

Molecular Properties

Compound Name4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol
PubChem CID177206939
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol
SMILESCCCCC1Cc2oc3ccc(O)cc3c2CCN1
InChIInChI=1S/C16H21NO2/c1-2-3-4-11-9-16-13(7-8-17-11)14-10-12(18)5-6-15(14)19-16/h5-6,10-11,17-18H,2-4,7-9H2,1H3
InChIKeyXDSWHPHJBSRUAL-UHFFFAOYSA-N
XLogP3.39
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol?
The IUPAC name of 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol (CID 177206939) is 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol.
What is the SMILES notation for 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol?
The canonical SMILES for 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol is CCCCC1Cc2oc3ccc(O)cc3c2CCN1.
What is the InChIKey of 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol?
The InChIKey is XDSWHPHJBSRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-4-11-9-16-13(7-8-17-11)14-10-12(18)5-6-15(14)19-16/h5-6,10-11,17-18H,2-4,7-9H2,1H3.
What are the key properties of 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol?
4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol has a molecular weight of 259.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-9-ol is sourced from PubChem (CID 177206939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).