2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine

C14H21NO — CID 21419184

IUPAC2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine
SMILESCCCCN1OCCc2ccccc2C1C
InChIInChI=1S/C14H21NO/c1-3-4-10-15-12(2)14-8-6-5-7-13(14)9-11-16-15/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyXEZNPFCJHAQZRP-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.34
Rot. Bonds3

About 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine

2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine (PubChem CID 21419184) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine.

Molecular Properties

Compound Name2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine
PubChem CID21419184
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine
SMILESCCCCN1OCCc2ccccc2C1C
InChIInChI=1S/C14H21NO/c1-3-4-10-15-12(2)14-8-6-5-7-13(14)9-11-16-15/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyXEZNPFCJHAQZRP-UHFFFAOYSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine?
The IUPAC name of 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine (CID 21419184) is 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine.
What is the SMILES notation for 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine?
The canonical SMILES for 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine is CCCCN1OCCc2ccccc2C1C.
What is the InChIKey of 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine?
The InChIKey is XEZNPFCJHAQZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-4-10-15-12(2)14-8-6-5-7-13(14)9-11-16-15/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine?
2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine has a molecular weight of 219.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-4,5-dihydro-1H-3,2-benzoxazepine is sourced from PubChem (CID 21419184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).