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

C12H17NO — CID 59897847

IUPAC4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC(C)N1CCOc2ccccc2C1
InChIInChI=1S/C12H17NO/c1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9H2,1-2H3
InChIKeyQKIILVWSFFRVOZ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.29
Rot. Bonds1

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

4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59897847) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59897847
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC(C)N1CCOc2ccccc2C1
InChIInChI=1S/C12H17NO/c1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9H2,1-2H3
InChIKeyQKIILVWSFFRVOZ-UHFFFAOYSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 59897847) is 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine is CC(C)N1CCOc2ccccc2C1.
What is the InChIKey of 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QKIILVWSFFRVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 191.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59897847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).