1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one

C16H23NO — CID 79546159

IUPAC1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO/c1-12-6-7-15(9-13(12)2)11-17-8-4-5-16(17)10-14(3)18/h6-7,9,16H,4-5,8,10-11H2,1-3H3
InChIKeyUJPKGUJSUPLRIV-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.25
Rot. Bonds4

About 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 79546159) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID79546159
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO/c1-12-6-7-15(9-13(12)2)11-17-8-4-5-16(17)10-14(3)18/h6-7,9,16H,4-5,8,10-11H2,1-3H3
InChIKeyUJPKGUJSUPLRIV-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid
CID 83982404
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822
N-[[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]methyl]-2-methoxyethanamine
CID 62580803
2-[1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 65067754
1-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546734
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-methylbenzamide
CID 70846094
1-[1-(2-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546481
1-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79539306
1-[(3,4-dimethylphenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041448

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one (CID 79546159) is 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is UJPKGUJSUPLRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-6-7-15(9-13(12)2)11-17-8-4-5-16(17)10-14(3)18/h6-7,9,16H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79546159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).