[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone

C17H20ClNO2 — CID 81292722

IUPAC[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCCN1C(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C17H20ClNO2/c1-17(2)9-5-10-19(17)16(21)14-8-7-13(15(18)12-14)6-3-4-11-20/h7-8,12,20H,4-5,9-11H2,1-2H3
InChIKeyIPIFSMIWBOJEGQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.09
Rot. Bonds2

About [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone

[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone (PubChem CID 81292722) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
PubChem CID81292722
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCCN1C(=O)c1ccc(C#CCCO)c(Cl)c1
InChIInChI=1S/C17H20ClNO2/c1-17(2)9-5-10-19(17)16(21)14-8-7-13(15(18)12-14)6-3-4-11-20/h7-8,12,20H,4-5,9-11H2,1-2H3
InChIKeyIPIFSMIWBOJEGQ-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.09
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

(2,2-dimethylpyrrolidin-1-yl)-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanone
CID 81112090
4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
CID 81289362
3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81290465
(2,2-dimethylpyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 63218627
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylbutan-2-yl)benzamide
CID 81291243
3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81294944
3-chloro-N-(2,2-difluoroethyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 115408367

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone (CID 81292722) is [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone is CC1(C)CCCN1C(=O)c1ccc(C#CCCO)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is IPIFSMIWBOJEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-17(2)9-5-10-19(17)16(21)14-8-7-13(15(18)12-14)6-3-4-11-20/h7-8,12,20H,4-5,9-11H2,1-2H3.
What are the key properties of [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone?
[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 305.81 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 81292722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).