2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one

C16H23NO — CID 20895568

IUPAC2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCCN2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H23NO/c1-12-7-9-13(10-8-12)14-6-5-11-17(14)15(18)16(2,3)4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyXMFDNRFGGSTJJW-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.70
Rot. Bonds1

About 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 20895568) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID20895568
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCCN2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H23NO/c1-12-7-9-13(10-8-12)14-6-5-11-17(14)15(18)16(2,3)4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyXMFDNRFGGSTJJW-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one (CID 20895568) is 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one is Cc1ccc(C2CCCN2C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XMFDNRFGGSTJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-7-9-13(10-8-12)14-6-5-11-17(14)15(18)16(2,3)4/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 20895568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).