2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one

C10H19ClN2O — CID 43585925

IUPAC2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C10H19ClN2O/c1-8(11)10(14)13-6-4-9(5-7-13)12(2)3/h8-9H,4-7H2,1-3H3
InChIKeyNNJKIPWWTINNHV-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.17
Rot. Bonds2

About 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one

2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one (PubChem CID 43585925) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
PubChem CID43585925
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C10H19ClN2O/c1-8(11)10(14)13-6-4-9(5-7-13)12(2)3/h8-9H,4-7H2,1-3H3
InChIKeyNNJKIPWWTINNHV-UHFFFAOYSA-N
XLogP1.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.17
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-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
(2R)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 79011713
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243
3-[4-(dimethylamino)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
CID 55208045
4-(dimethylamino)-N,N-dimethylpiperidine-1-carboxamide
CID 110470375
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
1-[(2R)-2-chloropropanoyl]piperidine-4-carbonitrile
CID 129322323
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]-2-phenylethanone
CID 43585921
4-(dimethylamino)piperidine-1-carbonyl chloride;hydrochloride
CID 155821051
2-chloro-1-[4-(1,1-difluoroethyl)piperidin-1-yl]propan-1-one
CID 121202485
3-[4-(dimethylamino)piperidin-1-yl]-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76924633
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one (CID 43585925) is 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one is CC(Cl)C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one?
The InChIKey is NNJKIPWWTINNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-8(11)10(14)13-6-4-9(5-7-13)12(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one?
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one has a molecular weight of 218.73 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 43585925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).