(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C16H23NO2 — CID 116636551

IUPAC(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCCc1ccccc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C16H23NO2/c1-2-13-8-5-6-10-15(13)16(19)17-11-7-3-4-9-14(17)12-18/h5-6,8,10,14,18H,2-4,7,9,11-12H2,1H3
InChIKeyNYDGOEBOOBOWEC-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.63
Rot. Bonds3

About (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636551) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636551
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCCc1ccccc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C16H23NO2/c1-2-13-8-5-6-10-15(13)16(19)17-11-7-3-4-9-14(17)12-18/h5-6,8,10,14,18H,2-4,7,9,11-12H2,1H3
InChIKeyNYDGOEBOOBOWEC-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636453
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636551) is (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is CCc1ccccc1C(=O)N1CCCCCC1CO.
What is the InChIKey of (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is NYDGOEBOOBOWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-13-8-5-6-10-15(13)16(19)17-11-7-3-4-9-14(17)12-18/h5-6,8,10,14,18H,2-4,7,9,11-12H2,1H3.
What are the key properties of (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 261.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).