2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane

C16H25NO — CID 79117786

IUPAC2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane
SMILESCOc1ccc(C)cc1CC1(C)CCCCCN1
InChIInChI=1S/C16H25NO/c1-13-7-8-15(18-3)14(11-13)12-16(2)9-5-4-6-10-17-16/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyRAFQEFLFYQNTKM-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.47
Rot. Bonds3

About 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane

2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane (PubChem CID 79117786) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane
PubChem CID79117786
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane
SMILESCOc1ccc(C)cc1CC1(C)CCCCCN1
InChIInChI=1S/C16H25NO/c1-13-7-8-15(18-3)14(11-13)12-16(2)9-5-4-6-10-17-16/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyRAFQEFLFYQNTKM-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methoxy-5-methylphenyl)methyl]cycloheptan-1-amine
CID 55042036
2-[(2-methoxyphenyl)methyl]-2-methylpyrrolidine
CID 66466669
1-[(2-methoxy-5-methylphenyl)methyl]cyclopentan-1-ol
CID 62161336
2-ethyl-2-(2-methoxy-5-methylphenyl)azepane
CID 79117416
3-fluoro-3-[(2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 83823068
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
[3-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]methanol
CID 66060007
9-[(2-methoxy-5-methylphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64833057
1-[(2-methoxy-5-methylphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65084029
2-(2-methoxy-5-methylphenyl)-2-methylpyrrolidine
CID 66467357
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
9-[(2-methoxy-5-methylphenyl)methyl]-8-methyl-6,9-diazaspiro[4.5]decane
CID 64877546

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane (CID 79117786) is 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane is COc1ccc(C)cc1CC1(C)CCCCCN1.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane?
The InChIKey is RAFQEFLFYQNTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-7-8-15(18-3)14(11-13)12-16(2)9-5-4-6-10-17-16/h7-8,11,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane?
2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane has a molecular weight of 247.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methyl]-2-methylazepane is sourced from PubChem (CID 79117786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).