5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol

C16H25NO2 — CID 82981011

IUPAC5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCCC(C)(C)CC2)cc1O
InChIInChI=1S/C16H25NO2/c1-16(2)7-4-9-17(10-8-16)12-13-5-6-15(19-3)14(18)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyJTFOPJHTRJRPES-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.41
Rot. Bonds3

About 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol

5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol (PubChem CID 82981011) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
PubChem CID82981011
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCCC(C)(C)CC2)cc1O
InChIInChI=1S/C16H25NO2/c1-16(2)7-4-9-17(10-8-16)12-13-5-6-15(19-3)14(18)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyJTFOPJHTRJRPES-UHFFFAOYSA-N
XLogP3.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
2-amino-4-[(4,4-dimethylazepan-1-yl)methyl]phenol
CID 65283266
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenol
CID 115280838
2-methoxy-5-[(4-propylazepan-1-yl)methyl]phenol
CID 82980525
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol
CID 120781423
2-methoxy-5-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenol
CID 102746757
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120781422

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol?
The IUPAC name of 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol (CID 82981011) is 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol is COc1ccc(CN2CCCC(C)(C)CC2)cc1O.
What is the InChIKey of 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol?
The InChIKey is JTFOPJHTRJRPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2)7-4-9-17(10-8-16)12-13-5-6-15(19-3)14(18)11-13/h5-6,11,18H,4,7-10,12H2,1-3H3.
What are the key properties of 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol?
5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol has a molecular weight of 263.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol is sourced from PubChem (CID 82981011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).