1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone

C15H21ClN2O — CID 62908139

IUPAC1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2CN(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-11(19)12-6-7-15(14(16)9-12)18-8-4-5-13(18)10-17(2)3/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyRJAGGRKLLBTRDB-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.07
Rot. Bonds4

About 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone

1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone (PubChem CID 62908139) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
PubChem CID62908139
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2CN(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-11(19)12-6-7-15(14(16)9-12)18-8-4-5-13(18)10-17(2)3/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyRJAGGRKLLBTRDB-UHFFFAOYSA-N
XLogP3.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62890034
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
2-[1-(4-carbamoyl-2-chlorophenyl)pyrrolidin-2-yl]acetic acid
CID 63092740
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 62885047
1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
CID 106669916
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorophenyl]methanol
CID 62887739
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarboximidamide
CID 62887717

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone (CID 62908139) is 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCCC2CN(C)C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is RJAGGRKLLBTRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11(19)12-6-7-15(14(16)9-12)18-8-4-5-13(18)10-17(2)3/h6-7,9,13H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone?
1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 280.80 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 62908139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).