1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one

C17H25NO — CID 11514441

IUPAC1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
SMILESCCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO/c1-3-6-16(13-18-11-4-5-12-18)17(19)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyCZICWAXMIHSKKP-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one

1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one (PubChem CID 11514441) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
PubChem CID11514441
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
SMILESCCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO/c1-3-6-16(13-18-11-4-5-12-18)17(19)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyCZICWAXMIHSKKP-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one (CID 11514441) is 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one is CCCC(CN1CCCC1)C(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
The InChIKey is CZICWAXMIHSKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-6-16(13-18-11-4-5-12-18)17(19)15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one?
1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one is sourced from PubChem (CID 11514441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).