[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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Related Compounds

[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170459136
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963979
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63627770
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 65324734
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one
CID 166254949
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900

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).