2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone

C15H20Cl2N2O2 — CID 56915118

IUPAC2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCN(C)CC1(O)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-18(2)9-15(21)5-6-19(10-15)14(20)8-11-3-4-12(16)13(17)7-11/h3-4,7,21H,5-6,8-10H2,1-2H3
InChIKeyJDIBZUZLQUPZRR-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.06
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 56915118) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID56915118
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCN(C)CC1(O)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-18(2)9-15(21)5-6-19(10-15)14(20)8-11-3-4-12(16)13(17)7-11/h3-4,7,21H,5-6,8-10H2,1-2H3
InChIKeyJDIBZUZLQUPZRR-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone (CID 56915118) is 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone is CN(C)CC1(O)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is JDIBZUZLQUPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-18(2)9-15(21)5-6-19(10-15)14(20)8-11-3-4-12(16)13(17)7-11/h3-4,7,21H,5-6,8-10H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 331.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56915118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).