[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone

C18H23NO2 — CID 65310871

IUPAC[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCCCCC1C
InChIInChI=1S/C18H23NO2/c1-14-9-10-16(8-6-12-20)13-17(14)18(21)19-11-5-3-4-7-15(19)2/h9-10,13,15,20H,3-5,7,11-12H2,1-2H3
InChIKeyQKLMJHMLMOEHCI-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.74
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone (PubChem CID 65310871) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
PubChem CID65310871
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCCCCC1C
InChIInChI=1S/C18H23NO2/c1-14-9-10-16(8-6-12-20)13-17(14)18(21)19-11-5-3-4-7-15(19)2/h9-10,13,15,20H,3-5,7,11-12H2,1-2H3
InChIKeyQKLMJHMLMOEHCI-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone (CID 65310871) is [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone is Cc1ccc(C#CCO)cc1C(=O)N1CCCCCC1C.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone?
The InChIKey is QKLMJHMLMOEHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-14-9-10-16(8-6-12-20)13-17(14)18(21)19-11-5-3-4-7-15(19)2/h9-10,13,15,20H,3-5,7,11-12H2,1-2H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 65310871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).