(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone

C18H23NO2 — CID 81112090

IUPAC(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone
SMILESCc1ccc(C#CCCO)c(C(=O)N2CCCC2(C)C)c1
InChIInChI=1S/C18H23NO2/c1-14-8-9-15(7-4-5-12-20)16(13-14)17(21)19-11-6-10-18(19,2)3/h8-9,13,20H,5-6,10-12H2,1-3H3
InChIKeyRBKDCUYIADWQHZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.74
Rot. Bonds2

About (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone

(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone (PubChem CID 81112090) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone
PubChem CID81112090
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone
SMILESCc1ccc(C#CCCO)c(C(=O)N2CCCC2(C)C)c1
InChIInChI=1S/C18H23NO2/c1-14-8-9-15(7-4-5-12-20)16(13-14)17(21)19-11-6-10-18(19,2)3/h8-9,13,20H,5-6,10-12H2,1-3H3
InChIKeyRBKDCUYIADWQHZ-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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'}

Analyze (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 81292722
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
CID 81111694
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
N-(cyclobutylmethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111564
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793
N-(2-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81111580
(5-amino-2-methylphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63216056
(2,2-dimethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702642
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone?
The IUPAC name of (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone (CID 81112090) is (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone.
What is the SMILES notation for (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone?
The canonical SMILES for (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone is Cc1ccc(C#CCCO)c(C(=O)N2CCCC2(C)C)c1.
What is the InChIKey of (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone?
The InChIKey is RBKDCUYIADWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-14-8-9-15(7-4-5-12-20)16(13-14)17(21)19-11-6-10-18(19,2)3/h8-9,13,20H,5-6,10-12H2,1-3H3.
What are the key properties of (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone?
(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone has a molecular weight of 285.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone is sourced from PubChem (CID 81112090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).