1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane

C16H25NO — CID 764947

IUPAC1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)c(C)c1C
InChIInChI=1S/C16H25NO/c1-13-14(2)16(18-3)9-8-15(13)12-17-10-6-4-5-7-11-17/h8-9H,4-7,10-12H2,1-3H3
InChIKeyXRJDYIVGHNOQNU-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.69
Rot. Bonds3

About 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane

1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane (PubChem CID 764947) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane
PubChem CID764947
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)c(C)c1C
InChIInChI=1S/C16H25NO/c1-13-14(2)16(18-3)9-8-15(13)12-17-10-6-4-5-7-11-17/h8-9H,4-7,10-12H2,1-3H3
InChIKeyXRJDYIVGHNOQNU-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane?
The IUPAC name of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane (CID 764947) is 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane.
What is the SMILES notation for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane?
The canonical SMILES for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane is COc1ccc(CN2CCCCCC2)c(C)c1C.
What is the InChIKey of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane?
The InChIKey is XRJDYIVGHNOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-14(2)16(18-3)9-8-15(13)12-17-10-6-4-5-7-11-17/h8-9H,4-7,10-12H2,1-3H3.
What are the key properties of 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane?
1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane has a molecular weight of 247.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane is sourced from PubChem (CID 764947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).