1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one

C16H23ClN2O — CID 81474736

IUPAC1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CN(C(C)C(=O)c2cccc(Cl)c2)CC1N(C)C
InChIInChI=1S/C16H23ClN2O/c1-11-9-19(10-15(11)18(3)4)12(2)16(20)13-6-5-7-14(17)8-13/h5-8,11-12,15H,9-10H2,1-4H3
InChIKeyHEQGATVCGFCSEE-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.79
Rot. Bonds4

About 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one

1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 81474736) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
PubChem CID81474736
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CN(C(C)C(=O)c2cccc(Cl)c2)CC1N(C)C
InChIInChI=1S/C16H23ClN2O/c1-11-9-19(10-15(11)18(3)4)12(2)16(20)13-6-5-7-14(17)8-13/h5-8,11-12,15H,9-10H2,1-4H3
InChIKeyHEQGATVCGFCSEE-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one (CID 81474736) is 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one is CC1CN(C(C)C(=O)c2cccc(Cl)c2)CC1N(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is HEQGATVCGFCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-11-9-19(10-15(11)18(3)4)12(2)16(20)13-6-5-7-14(17)8-13/h5-8,11-12,15H,9-10H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 294.83 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 81474736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).