4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol

C18H21NO2 — CID 82962513

IUPAC4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol
SMILESCCC(c1ccc(O)cc1)N1CCOc2ccccc2C1
InChIInChI=1S/C18H21NO2/c1-2-17(14-7-9-16(20)10-8-14)19-11-12-21-18-6-4-3-5-15(18)13-19/h3-10,17,20H,2,11-13H2,1H3
InChIKeyCIIWRKFLBLNMKD-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.74
Rot. Bonds3

About 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol

4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol (PubChem CID 82962513) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol.

Molecular Properties

Compound Name4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol
PubChem CID82962513
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol
SMILESCCC(c1ccc(O)cc1)N1CCOc2ccccc2C1
InChIInChI=1S/C18H21NO2/c1-2-17(14-7-9-16(20)10-8-14)19-11-12-21-18-6-4-3-5-15(18)13-19/h3-10,17,20H,2,11-13H2,1H3
InChIKeyCIIWRKFLBLNMKD-UHFFFAOYSA-N
XLogP3.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol?
The IUPAC name of 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol (CID 82962513) is 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol.
What is the SMILES notation for 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol?
The canonical SMILES for 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol is CCC(c1ccc(O)cc1)N1CCOc2ccccc2C1.
What is the InChIKey of 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol?
The InChIKey is CIIWRKFLBLNMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-17(14-7-9-16(20)10-8-14)19-11-12-21-18-6-4-3-5-15(18)13-19/h3-10,17,20H,2,11-13H2,1H3.
What are the key properties of 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol?
4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol has a molecular weight of 283.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol is sourced from PubChem (CID 82962513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).