4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol

C16H25NO — CID 82981091

IUPAC4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol
SMILESCc1ccc(O)c(C(C)N2CCCCCC2C)c1
InChIInChI=1S/C16H25NO/c1-12-8-9-16(18)15(11-12)14(3)17-10-6-4-5-7-13(17)2/h8-9,11,13-14,18H,4-7,10H2,1-3H3
InChIKeyHWSKPNNVIUWQHM-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.03
Rot. Bonds2

About 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol

4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol (PubChem CID 82981091) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol
PubChem CID82981091
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol
SMILESCc1ccc(O)c(C(C)N2CCCCCC2C)c1
InChIInChI=1S/C16H25NO/c1-12-8-9-16(18)15(11-12)14(3)17-10-6-4-5-7-13(17)2/h8-9,11,13-14,18H,4-7,10H2,1-3H3
InChIKeyHWSKPNNVIUWQHM-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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

5-methyl-2-[1-(2-methylpyrrolidin-1-yl)ethyl]phenol
CID 82982334
2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol
CID 107711969
4-methyl-2-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethyl]phenol
CID 113285153
2-(2,5-dimethylphenyl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 54977741
2-(2-fluoro-5-methylphenyl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 114053992
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-methylphenol
CID 82979180
1-[1-(2,5-dimethylphenyl)ethyl]-2-methylpiperidin-4-amine
CID 113284244
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol
CID 82982851
(2S)-1-[(1S)-1-(4-iodophenyl)ethyl]-2-methylpiperidine
CID 59890825
4-methyl-2-[1-[4-(methylaminomethyl)piperidin-1-yl]ethyl]phenol
CID 63250598
1-[1-(2-hydroxy-5-methoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 65054114

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol (CID 82981091) is 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol is Cc1ccc(O)c(C(C)N2CCCCCC2C)c1.
What is the InChIKey of 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol?
The InChIKey is HWSKPNNVIUWQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-8-9-16(18)15(11-12)14(3)17-10-6-4-5-7-13(17)2/h8-9,11,13-14,18H,4-7,10H2,1-3H3.
What are the key properties of 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol?
4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol has a molecular weight of 247.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-methylazepan-1-yl)ethyl]phenol is sourced from PubChem (CID 82981091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).