5-tert-butyl-2-methoxy-3-phenyl-3H-azepine

C17H21NO — CID 101265558

IUPAC5-tert-butyl-2-methoxy-3-phenyl-3H-azepine
SMILESCOC1=NC=CC(C(C)(C)C)=CC1c1ccccc1
InChIInChI=1S/C17H21NO/c1-17(2,3)14-10-11-18-16(19-4)15(12-14)13-8-6-5-7-9-13/h5-12,15H,1-4H3
InChIKeyITBHRFANEFANKX-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.31
Rot. Bonds1

About 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine

5-tert-butyl-2-methoxy-3-phenyl-3H-azepine (PubChem CID 101265558) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-3-phenyl-3H-azepine
PubChem CID101265558
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name5-tert-butyl-2-methoxy-3-phenyl-3H-azepine
SMILESCOC1=NC=CC(C(C)(C)C)=CC1c1ccccc1
InChIInChI=1S/C17H21NO/c1-17(2,3)14-10-11-18-16(19-4)15(12-14)13-8-6-5-7-9-13/h5-12,15H,1-4H3
InChIKeyITBHRFANEFANKX-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

4-tert-butyl-1-(4-methoxyphenyl)-2-phenyl-2H-pyridine
CID 10245408
bis(3-tert-butylcyclopenta-2,4-dien-1-yl)-phenylphosphane
CID 102030256
[1-(3-tert-butylcyclopenta-2,4-dien-1-yl)-1-phenylethyl]benzene
CID 141345894
(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
CID 15822183
3-diazo-2-methoxy-6-phenylcyclohexa-1,4-dien-1-amine
CID 173091455
dimethoxy-bis(2-phenylpropan-2-yl)silane
CID 22988550
2-methoxy-3-(trifluoromethyl)-3H-azepine
CID 13225925
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
5-tert-butyl-1-methyl-3-phenyl-1,2,3,3a-tetrahydropentalene
CID 141144536
1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene
CID 152681707
2-methoxy-4-phenyl-4H-azepine
CID 101410470

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine?
The IUPAC name of 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine (CID 101265558) is 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine.
What is the SMILES notation for 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine?
The canonical SMILES for 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine is COC1=NC=CC(C(C)(C)C)=CC1c1ccccc1.
What is the InChIKey of 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine?
The InChIKey is ITBHRFANEFANKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-17(2,3)14-10-11-18-16(19-4)15(12-14)13-8-6-5-7-9-13/h5-12,15H,1-4H3.
What are the key properties of 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine?
5-tert-butyl-2-methoxy-3-phenyl-3H-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 5-tert-butyl-2-methoxy-3-phenyl-3H-azepine is sourced from PubChem (CID 101265558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).