4-(4-methoxy-2-methylphenyl)azepane

C14H21NO — CID 83261173

IUPAC4-(4-methoxy-2-methylphenyl)azepane
SMILESCOc1ccc(C2CCCNCC2)c(C)c1
InChIInChI=1S/C14H21NO/c1-11-10-13(16-2)5-6-14(11)12-4-3-8-15-9-7-12/h5-6,10,12,15H,3-4,7-9H2,1-2H3
InChIKeyVKQJPDLEAJEIFM-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.86
Rot. Bonds2

About 4-(4-methoxy-2-methylphenyl)azepane

4-(4-methoxy-2-methylphenyl)azepane (PubChem CID 83261173) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)azepane.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)azepane
PubChem CID83261173
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-(4-methoxy-2-methylphenyl)azepane
SMILESCOc1ccc(C2CCCNCC2)c(C)c1
InChIInChI=1S/C14H21NO/c1-11-10-13(16-2)5-6-14(11)12-4-3-8-15-9-7-12/h5-6,10,12,15H,3-4,7-9H2,1-2H3
InChIKeyVKQJPDLEAJEIFM-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
4-(2-fluoro-4-methoxyphenyl)piperidine;hydrochloride
CID 134691223
(2R)-2-(4-methoxy-2-methylphenyl)azetidine
CID 130623728
4-(2,4-dimethoxy-3-methylphenyl)azepane
CID 82297126
4-[5-fluoro-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine
CID 11427529
(2S)-2-(4-methoxy-2-methylphenyl)azepane
CID 26189003
4-(azepan-4-yl)-7-methoxyquinazoline
CID 162748452
3-(2,4-dimethylphenyl)piperidine
CID 10535662
3-(2,4-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 169498250
4-(4-ethoxy-2,5-dimethylphenyl)azepane
CID 82296026
4-(6-methoxy-1-benzothiophen-3-yl)piperidine
CID 82374303
4-(5-tert-butyl-2-methoxyphenyl)azepane
CID 82302415

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylphenyl)azepane?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)azepane (CID 83261173) is 4-(4-methoxy-2-methylphenyl)azepane.
What is the SMILES notation for 4-(4-methoxy-2-methylphenyl)azepane?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)azepane is COc1ccc(C2CCCNCC2)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)azepane?
The InChIKey is VKQJPDLEAJEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-10-13(16-2)5-6-14(11)12-4-3-8-15-9-7-12/h5-6,10,12,15H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(4-methoxy-2-methylphenyl)azepane?
4-(4-methoxy-2-methylphenyl)azepane has a molecular weight of 219.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylphenyl)azepane is sourced from PubChem (CID 83261173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).