1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one

C17H23NO2 — CID 58408613

IUPAC1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one
SMILESCN(C)CCOc1cccc(C#CC(=O)C(C)(C)C)c1
InChIInChI=1S/C17H23NO2/c1-17(2,3)16(19)10-9-14-7-6-8-15(13-14)20-12-11-18(4)5/h6-8,13H,11-12H2,1-5H3
InChIKeyFDVZLQNEROKOGR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.59
Rot. Bonds4

About 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one

1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one (PubChem CID 58408613) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one
PubChem CID58408613
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one
SMILESCN(C)CCOc1cccc(C#CC(=O)C(C)(C)C)c1
InChIInChI=1S/C17H23NO2/c1-17(2,3)16(19)10-9-14-7-6-8-15(13-14)20-12-11-18(4)5/h6-8,13H,11-12H2,1-5H3
InChIKeyFDVZLQNEROKOGR-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethylpropanamide
CID 60776296
(2S)-2-amino-N-[3-[2-(dimethylamino)ethoxy]phenyl]-3,3-dimethylbutanamide
CID 61180242
2-(3-methoxyphenoxy)-N,N-dimethylethanamine
CID 10081369
N,2,2-trimethyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 60676012
2-[3-[2-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715455
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609
N,N-dimethyl-2-(3-phenylphenoxy)ethanamine
CID 14105422
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
[3-[2-(dimethylamino)ethoxy]phenyl]methylurea
CID 91413450
3-[3-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 63865200
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
N-[3-[2-(dimethylamino)ethoxy]phenyl]butanamide
CID 60776294

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one (CID 58408613) is 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one is CN(C)CCOc1cccc(C#CC(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one?
The InChIKey is FDVZLQNEROKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)16(19)10-9-14-7-6-8-15(13-14)20-12-11-18(4)5/h6-8,13H,11-12H2,1-5H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one?
1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one has a molecular weight of 273.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one is sourced from PubChem (CID 58408613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).