(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C16H23NO2 — CID 116635982

IUPAC(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C16H23NO2/c1-12-7-8-13(2)15(10-12)16(19)17-9-5-3-4-6-14(17)11-18/h7-8,10,14,18H,3-6,9,11H2,1-2H3
InChIKeyGBKYFZWDZUAZJK-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.68
Rot. Bonds2

About (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116635982) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116635982
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C16H23NO2/c1-12-7-8-13(2)15(10-12)16(19)17-9-5-3-4-6-14(17)11-18/h7-8,10,14,18H,3-6,9,11H2,1-2H3
InChIKeyGBKYFZWDZUAZJK-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(hydroxymethyl)azepan-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 116637955
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
CID 116637899
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 65310484
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116635982) is (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Cc1ccc(C)c(C(=O)N2CCCCCC2CO)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is GBKYFZWDZUAZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-8-13(2)15(10-12)16(19)17-9-5-3-4-6-14(17)11-18/h7-8,10,14,18H,3-6,9,11H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 261.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116635982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).