1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one

C12H17ClN2O — CID 79047726

IUPAC1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
SMILESCN(C)C(C)(C)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O/c1-12(2,15(3)4)11(16)7-9-5-6-14-8-10(9)13/h5-6,8H,7H2,1-4H3
InChIKeyVARJVQQRVSDQPV-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one

1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one (PubChem CID 79047726) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
PubChem CID79047726
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
SMILESCN(C)C(C)(C)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O/c1-12(2,15(3)4)11(16)7-9-5-6-14-8-10(9)13/h5-6,8H,7H2,1-4H3
InChIKeyVARJVQQRVSDQPV-UHFFFAOYSA-N
XLogP2.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
2-(3-chloro-4-pyridinyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105107515
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79046022
2-(3-chloro-4-pyridinyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methylacetamide
CID 122134810
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
4-[1-(3-chloro-4-pyridinyl)-2-hydroxypropan-2-yl]phenol
CID 83075337
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
1-(3-chloro-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 115345875

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one (CID 79047726) is 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one is CN(C)C(C)(C)C(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one?
The InChIKey is VARJVQQRVSDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-12(2,15(3)4)11(16)7-9-5-6-14-8-10(9)13/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one?
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one has a molecular weight of 240.73 g/mol, XLogP of 2.19, 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-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one is sourced from PubChem (CID 79047726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).