[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone

C17H25NO2 — CID 116636276

IUPAC[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C17H25NO2/c1-13(2)14-7-9-15(10-8-14)17(20)18-11-5-3-4-6-16(18)12-19/h7-10,13,16,19H,3-6,11-12H2,1-2H3
InChIKeyDAUPOPDXRDIRDN-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.19
Rot. Bonds3

About [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone

[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 116636276) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID116636276
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C17H25NO2/c1-13(2)14-7-9-15(10-8-14)17(20)18-11-5-3-4-6-16(18)12-19/h7-10,13,16,19H,3-6,11-12H2,1-2H3
InChIKeyDAUPOPDXRDIRDN-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 79028319
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 46986550
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone (CID 116636276) is [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCCCCC2CO)cc1.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is DAUPOPDXRDIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(2)14-7-9-15(10-8-14)17(20)18-11-5-3-4-6-16(18)12-19/h7-10,13,16,19H,3-6,11-12H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone?
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 275.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 116636276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).