4-(5-tert-butyl-2-methoxyphenyl)azepane

C17H27NO — CID 82302415

IUPAC4-(5-tert-butyl-2-methoxyphenyl)azepane
SMILESCOc1ccc(C(C)(C)C)cc1C1CCCNCC1
InChIInChI=1S/C17H27NO/c1-17(2,3)14-7-8-16(19-4)15(12-14)13-6-5-10-18-11-9-13/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyUGYOXHIYRYXONF-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.85
Rot. Bonds2

About 4-(5-tert-butyl-2-methoxyphenyl)azepane

4-(5-tert-butyl-2-methoxyphenyl)azepane (PubChem CID 82302415) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methoxyphenyl)azepane.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methoxyphenyl)azepane
PubChem CID82302415
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-(5-tert-butyl-2-methoxyphenyl)azepane
SMILESCOc1ccc(C(C)(C)C)cc1C1CCCNCC1
InChIInChI=1S/C17H27NO/c1-17(2,3)14-7-8-16(19-4)15(12-14)13-6-5-10-18-11-9-13/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyUGYOXHIYRYXONF-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-tert-butyl-2-(cyclohexylmethoxy)phenyl]piperidine;hydrochloride
CID 171109278
4-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]piperidine
CID 117408603
4-(2,4-dimethoxy-3-methylphenyl)azepane
CID 82297126
4-methoxy-3-piperidin-4-ylbenzaldehyde
CID 166844972
4-(2-methoxyphenyl)piperidine
CID 544738
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
4-methoxy-3-piperidin-3-ylphenol
CID 117296244
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
4-(4-methoxy-3-propan-2-ylphenyl)azepane
CID 82296013
4-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)piperidine
CID 117402861
4-[2-methoxy-5-(oxolan-3-yl)phenyl]piperidine
CID 117408137

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methoxyphenyl)azepane?
The IUPAC name of 4-(5-tert-butyl-2-methoxyphenyl)azepane (CID 82302415) is 4-(5-tert-butyl-2-methoxyphenyl)azepane.
What is the SMILES notation for 4-(5-tert-butyl-2-methoxyphenyl)azepane?
The canonical SMILES for 4-(5-tert-butyl-2-methoxyphenyl)azepane is COc1ccc(C(C)(C)C)cc1C1CCCNCC1.
What is the InChIKey of 4-(5-tert-butyl-2-methoxyphenyl)azepane?
The InChIKey is UGYOXHIYRYXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-17(2,3)14-7-8-16(19-4)15(12-14)13-6-5-10-18-11-9-13/h7-8,12-13,18H,5-6,9-11H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-methoxyphenyl)azepane?
4-(5-tert-butyl-2-methoxyphenyl)azepane has a molecular weight of 261.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methoxyphenyl)azepane is sourced from PubChem (CID 82302415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).