2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone

C10H19ClN2O — CID 66567923

IUPAC2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
SMILESCN(C)CC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C10H19ClN2O/c1-12(2)7-9-4-3-5-13(8-9)10(14)6-11/h9H,3-8H2,1-2H3
InChIKeyQAMAGDODMZTMKF-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.03
Rot. Bonds3

About 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone

2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone (PubChem CID 66567923) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
PubChem CID66567923
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
SMILESCN(C)CC1CCCN(C(=O)CCl)C1
InChIInChI=1S/C10H19ClN2O/c1-12(2)7-9-4-3-5-13(8-9)10(14)6-11/h9H,3-8H2,1-2H3
InChIKeyQAMAGDODMZTMKF-UHFFFAOYSA-N
XLogP1.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216511
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide
CID 96887284
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
benzyl N-[[(3R)-1-(2-chloroacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 96553929
2-amino-1-[(3R)-3-[[cyclopropyl(methyl)amino]methyl]piperidin-1-yl]ethanone
CID 96555302
2-chloro-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 58168404
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
CID 121200994
1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633659
1-[3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 110246207
2-chloro-1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 129497014
2-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]acetic acid
CID 96554914

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone (CID 66567923) is 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone is CN(C)CC1CCCN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
The InChIKey is QAMAGDODMZTMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-12(2)7-9-4-3-5-13(8-9)10(14)6-11/h9H,3-8H2,1-2H3.
What are the key properties of 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone?
2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone has a molecular weight of 218.73 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66567923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).