[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H21NO3 — CID 116636799

IUPAC[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCO)cc1)N1CCCCCC1CO
InChIInChI=1S/C17H21NO3/c19-12-4-5-14-7-9-15(10-8-14)17(21)18-11-3-1-2-6-16(18)13-20/h7-10,16,19-20H,1-3,6,11-13H2
InChIKeyINKHIFIVEZFERS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.41
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 116636799) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID116636799
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCO)cc1)N1CCCCCC1CO
InChIInChI=1S/C17H21NO3/c19-12-4-5-14-7-9-15(10-8-14)17(21)18-11-3-1-2-6-16(18)13-20/h7-10,16,19-20H,1-3,6,11-13H2
InChIKeyINKHIFIVEZFERS-UHFFFAOYSA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(hydroxymethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43421260
methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
CID 60816559

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 116636799) is [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1ccc(C#CCO)cc1)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is INKHIFIVEZFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-12-4-5-14-7-9-15(10-8-14)17(21)18-11-3-1-2-6-16(18)13-20/h7-10,16,19-20H,1-3,6,11-13H2.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 116636799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).