2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol

C16H25NO — CID 82980851

IUPAC2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N2CCCC(C)(C)C2)c(O)c1
InChIInChI=1S/C16H25NO/c1-12-6-7-14(15(18)10-12)13(2)17-9-5-8-16(3,4)11-17/h6-7,10,13,18H,5,8-9,11H2,1-4H3
InChIKeyBJKYLSNILFIQFN-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.88
Rot. Bonds2

About 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol

2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol (PubChem CID 82980851) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol
PubChem CID82980851
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N2CCCC(C)(C)C2)c(O)c1
InChIInChI=1S/C16H25NO/c1-12-6-7-14(15(18)10-12)13(2)17-9-5-8-16(3,4)11-17/h6-7,10,13,18H,5,8-9,11H2,1-4H3
InChIKeyBJKYLSNILFIQFN-UHFFFAOYSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-5-methylphenol
CID 82959418
1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
CID 65068577
2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
CID 82965233
2-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-5-methylphenol
CID 82977653
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
CID 82965331
2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol
CID 82979195
5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979303
5-methyl-2-[1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenol
CID 82961971
2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol
CID 107711960
2-[1-(2-ethylmorpholin-4-yl)ethyl]-5-methylphenol
CID 82976718

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol (CID 82980851) is 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol is Cc1ccc(C(C)N2CCCC(C)(C)C2)c(O)c1.
What is the InChIKey of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol?
The InChIKey is BJKYLSNILFIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-6-7-14(15(18)10-12)13(2)17-9-5-8-16(3,4)11-17/h6-7,10,13,18H,5,8-9,11H2,1-4H3.
What are the key properties of 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol?
2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol has a molecular weight of 247.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol is sourced from PubChem (CID 82980851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).