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

C17H19NO2 — CID 45213701

IUPAC3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
SMILESCC1CN(Cc2cccc(O)c2)Cc2ccccc2O1
InChIInChI=1S/C17H19NO2/c1-13-10-18(11-14-5-4-7-16(19)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13,19H,10-12H2,1H3
InChIKeyAGCZNRZIABKZTI-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.18
Rot. Bonds2

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

3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol (PubChem CID 45213701) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
PubChem CID45213701
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
SMILESCC1CN(Cc2cccc(O)c2)Cc2ccccc2O1
InChIInChI=1S/C17H19NO2/c1-13-10-18(11-14-5-4-7-16(19)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13,19H,10-12H2,1H3
InChIKeyAGCZNRZIABKZTI-UHFFFAOYSA-N
XLogP3.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol?
The IUPAC name of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol (CID 45213701) is 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol.
What is the SMILES notation for 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol?
The canonical SMILES for 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol is CC1CN(Cc2cccc(O)c2)Cc2ccccc2O1.
What is the InChIKey of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol?
The InChIKey is AGCZNRZIABKZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-10-18(11-14-5-4-7-16(19)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13,19H,10-12H2,1H3.
What are the key properties of 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol?
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol has a molecular weight of 269.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol is sourced from PubChem (CID 45213701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).