4-tert-butyl-7-methoxy-2-phenyl-2H-azepine

C17H21NO — CID 86083582

IUPAC4-tert-butyl-7-methoxy-2-phenyl-2H-azepine
SMILESCOC1=NC(c2ccccc2)C=C(C(C)(C)C)C=C1
InChIInChI=1S/C17H21NO/c1-17(2,3)14-10-11-16(19-4)18-15(12-14)13-8-6-5-7-9-13/h5-12,15H,1-4H3
InChIKeyYWMQTVRFABTYDU-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.31
Rot. Bonds1

About 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine

4-tert-butyl-7-methoxy-2-phenyl-2H-azepine (PubChem CID 86083582) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine.

Molecular Properties

Compound Name4-tert-butyl-7-methoxy-2-phenyl-2H-azepine
PubChem CID86083582
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-tert-butyl-7-methoxy-2-phenyl-2H-azepine
SMILESCOC1=NC(c2ccccc2)C=C(C(C)(C)C)C=C1
InChIInChI=1S/C17H21NO/c1-17(2,3)14-10-11-16(19-4)18-15(12-14)13-8-6-5-7-9-13/h5-12,15H,1-4H3
InChIKeyYWMQTVRFABTYDU-UHFFFAOYSA-N
XLogP4.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxy-4-methyl-1-phenyl-1H-2-benzazepine
CID 11076735
3-Ethoxy-5-methyl-1H-2-benzazepine
CID 15047404
3-Ethoxy-4-methyl-1H-2-benzazepine
CID 15047405
3-Methoxy-1H-2-benzazepine
CID 71443618
2H-Pyran-3-aldimien, 5,6-dihydro-N-(1-phenylethyl)-
CID 571134
3-Ethoxy-4,5-dimethyl-1H-2-benzazepine
CID 15047409
3-ethoxy-4,5-dimethyl-1-phenyl-1H-2-benzazepine
CID 21595837
3,4-dihydro-7-methoxy-2-(phenylmethyl)-2H-azepine
CID 18800785
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 117613350
tert-butyl N-(1-phenylethyl)ethanimidate
CID 123158045
tert-butyl N-(1-phenylbutyl)ethanimidate
CID 123199179
5-[(2Z,4E)-hepta-2,4-dien-4-yl]-7-methyl-2-phenyl-2H-azepine
CID 144569263

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine?
The IUPAC name of 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine (CID 86083582) is 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine.
What is the SMILES notation for 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine?
The canonical SMILES for 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine is COC1=NC(c2ccccc2)C=C(C(C)(C)C)C=C1.
What is the InChIKey of 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine?
The InChIKey is YWMQTVRFABTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-17(2,3)14-10-11-16(19-4)18-15(12-14)13-8-6-5-7-9-13/h5-12,15H,1-4H3.
What are the key properties of 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine?
4-tert-butyl-7-methoxy-2-phenyl-2H-azepine has a molecular weight of 255.36 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-methoxy-2-phenyl-2H-azepine is sourced from PubChem (CID 86083582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).