2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone

C14H19NO — CID 116568207

IUPAC2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone
SMILESCc1cc(C)cc(CC(=O)C2CCNC2)c1
InChIInChI=1S/C14H19NO/c1-10-5-11(2)7-12(6-10)8-14(16)13-3-4-15-9-13/h5-7,13,15H,3-4,8-9H2,1-2H3
InChIKeyDMDZLVXEBWPYKA-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.02
Rot. Bonds3

About 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone

2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone (PubChem CID 116568207) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone
PubChem CID116568207
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone
SMILESCc1cc(C)cc(CC(=O)C2CCNC2)c1
InChIInChI=1S/C14H19NO/c1-10-5-11(2)7-12(6-10)8-14(16)13-3-4-15-9-13/h5-7,13,15H,3-4,8-9H2,1-2H3
InChIKeyDMDZLVXEBWPYKA-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-1-piperidin-4-ylethanone
CID 82079035
2-(4-ethylphenyl)-1-piperidin-3-ylethanone
CID 82082195
2-(3,5-difluorophenyl)-1-piperidin-4-ylethanone
CID 105411850
1-(azetidin-3-yl)-2-(3,5-difluorophenyl)ethanone
CID 105411995
2-(3,5-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908661
2-(3-chlorophenyl)-1-piperidin-3-ylethanone
CID 82083987
1-pyrrolidin-3-yl-2-(1,3-thiazol-5-yl)ethanone
CID 116568336
4-[(3,5-dimethylphenyl)methyl]-3-methylpiperidine
CID 106777878
3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116680636
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
2-(4-methoxy-3,5-dimethyl-2-pyridinyl)-1-pyrrolidin-3-ylethanone
CID 116568377
2-(3-chloro-2-fluorophenyl)-1-pyrrolidin-3-ylethanone
CID 102865083

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone (CID 116568207) is 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone is Cc1cc(C)cc(CC(=O)C2CCNC2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone?
The InChIKey is DMDZLVXEBWPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-5-11(2)7-12(6-10)8-14(16)13-3-4-15-9-13/h5-7,13,15H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone?
2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone has a molecular weight of 217.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone is sourced from PubChem (CID 116568207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).