[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone

C17H21NO2 — CID 63625131

IUPAC[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C17H21NO2/c1-14-5-3-10-18(11-9-14)17(20)16-8-2-6-15(13-16)7-4-12-19/h2,6,8,13-14,19H,3,5,9-12H2,1H3
InChIKeySLFJPSZRNPQPBK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds1

About [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone

[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone (PubChem CID 63625131) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
PubChem CID63625131
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C17H21NO2/c1-14-5-3-10-18(11-9-14)17(20)16-8-2-6-15(13-16)7-4-12-19/h2,6,8,13-14,19H,3,5,9-12H2,1H3
InChIKeySLFJPSZRNPQPBK-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
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 [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone (CID 63625131) is [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cccc(C#CCO)c2)CC1.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone?
The InChIKey is SLFJPSZRNPQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-5-3-10-18(11-9-14)17(20)16-8-2-6-15(13-16)7-4-12-19/h2,6,8,13-14,19H,3,5,9-12H2,1H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 63625131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).