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

C11H17NO — CID 102169082

IUPAC3-tert-butyl-2-methoxy-3H-azepine
SMILESCOC1=NC=CC=CC1C(C)(C)C
InChIInChI=1S/C11H17NO/c1-11(2,3)9-7-5-6-8-12-10(9)13-4/h5-9H,1-4H3
InChIKeyWOOBLNGENNBFGI-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.78
Rot. Bonds

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

3-tert-butyl-2-methoxy-3H-azepine (PubChem CID 102169082) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-tert-butyl-2-methoxy-3H-azepine.

Molecular Properties

Compound Name3-tert-butyl-2-methoxy-3H-azepine
PubChem CID102169082
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-tert-butyl-2-methoxy-3H-azepine
SMILESCOC1=NC=CC=CC1C(C)(C)C
InChIInChI=1S/C11H17NO/c1-11(2,3)9-7-5-6-8-12-10(9)13-4/h5-9H,1-4H3
InChIKeyWOOBLNGENNBFGI-UHFFFAOYSA-N
XLogP2.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-3-(trifluoromethyl)-3H-azepine
CID 13225925
(5-tert-butylcyclopenta-1,3-dien-1-yl)-trimethylsilane
CID 134888747
furan-2-yl-(2-methoxy-3H-azepin-3-yl)methanone
CID 121013827
5-tert-butyl-2-methoxy-3-phenyl-3H-azepine
CID 101265558
4-tert-butyl-4H-pyrrolo[3,4-b]pyridine
CID 130318482
7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine
CID 130013666
4-tert-butyl-2-methoxy-3H-azepine
CID 134996853
(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554044
(1S,6R)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554045
bis[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
CID 140679013
tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-hydroxy(phenyl)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate
CID 102439306
6-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 141269706

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methoxy-3H-azepine?
The IUPAC name of 3-tert-butyl-2-methoxy-3H-azepine (CID 102169082) is 3-tert-butyl-2-methoxy-3H-azepine.
What is the SMILES notation for 3-tert-butyl-2-methoxy-3H-azepine?
The canonical SMILES for 3-tert-butyl-2-methoxy-3H-azepine is COC1=NC=CC=CC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methoxy-3H-azepine?
The InChIKey is WOOBLNGENNBFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2,3)9-7-5-6-8-12-10(9)13-4/h5-9H,1-4H3.
What are the key properties of 3-tert-butyl-2-methoxy-3H-azepine?
3-tert-butyl-2-methoxy-3H-azepine has a molecular weight of 179.26 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methoxy-3H-azepine is sourced from PubChem (CID 102169082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).