2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine

C14H21NO — CID 130304754

IUPAC2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
SMILESCC(C)N1Cc2ccccc2OC(C)(C)C1
InChIInChI=1S/C14H21NO/c1-11(2)15-9-12-7-5-6-8-13(12)16-14(3,4)10-15/h5-8,11H,9-10H2,1-4H3
InChIKeyGPHOREONARYQIA-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.07
Rot. Bonds1

About 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine

2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine (PubChem CID 130304754) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
PubChem CID130304754
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
SMILESCC(C)N1Cc2ccccc2OC(C)(C)C1
InChIInChI=1S/C14H21NO/c1-11(2)15-9-12-7-5-6-8-13(12)16-14(3,4)10-15/h5-8,11H,9-10H2,1-4H3
InChIKeyGPHOREONARYQIA-UHFFFAOYSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine?
The IUPAC name of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine (CID 130304754) is 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine?
The canonical SMILES for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine is CC(C)N1Cc2ccccc2OC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine?
The InChIKey is GPHOREONARYQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11(2)15-9-12-7-5-6-8-13(12)16-14(3,4)10-15/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine?
2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 219.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 130304754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).