3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

C15H20ClNO — CID 62727967

IUPAC3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1C1CCCN1C(=O)C(C)CCl
InChIInChI=1S/C15H20ClNO/c1-11-6-3-4-7-13(11)14-8-5-9-17(14)15(18)12(2)10-16/h3-4,6-7,12,14H,5,8-10H2,1-2H3
InChIKeyCHVAZTLCMWIKKP-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.53
Rot. Bonds3

About 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 62727967) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID62727967
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1C1CCCN1C(=O)C(C)CCl
InChIInChI=1S/C15H20ClNO/c1-11-6-3-4-7-13(11)14-8-5-9-17(14)15(18)12(2)10-16/h3-4,6-7,12,14H,5,8-10H2,1-2H3
InChIKeyCHVAZTLCMWIKKP-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one (CID 62727967) is 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one is Cc1ccccc1C1CCCN1C(=O)C(C)CCl.
What is the InChIKey of 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CHVAZTLCMWIKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-11-6-3-4-7-13(11)14-8-5-9-17(14)15(18)12(2)10-16/h3-4,6-7,12,14H,5,8-10H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?
3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 265.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 62727967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).