1-chloro-3-methyl-3-(methylamino)butan-2-one

C6H12ClNO — CID 159365192

IUPAC1-chloro-3-methyl-3-(methylamino)butan-2-one
SMILESCNC(C)(C)C(=O)CCl
InChIInChI=1S/C6H12ClNO/c1-6(2,8-3)5(9)4-7/h8H,4H2,1-3H3
InChIKeyXRDMABBCJHKSBH-UHFFFAOYSA-N
MW149.62 g/mol
LogP0.79
Rot. Bonds3

About 1-chloro-3-methyl-3-(methylamino)butan-2-one

1-chloro-3-methyl-3-(methylamino)butan-2-one (PubChem CID 159365192) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is 1-chloro-3-methyl-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-chloro-3-methyl-3-(methylamino)butan-2-one
PubChem CID159365192
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name1-chloro-3-methyl-3-(methylamino)butan-2-one
SMILESCNC(C)(C)C(=O)CCl
InChIInChI=1S/C6H12ClNO/c1-6(2,8-3)5(9)4-7/h8H,4H2,1-3H3
InChIKeyXRDMABBCJHKSBH-UHFFFAOYSA-N
XLogP0.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-methyl-3-(methylamino)butan-2-one
CID 155655031
2-methyl-2-(methylamino)heptan-3-one
CID 116566324
ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
CID 104701003
2,7,7-trimethyl-2-(methylamino)oct-5-yn-3-one
CID 130478990
4-chloro-2,2-dimethyl-3-oxobutanoyl chloride
CID 14181858
4-chloro-2,2-dimethyl-3-oxobutanoic acid
CID 19865697
(2S)-2,5-dimethyl-5-(methylamino)-4-oxohexanamide
CID 157242998
7,7,7-trifluoro-2-methyl-2-(methylamino)heptan-3-one
CID 116566472
2-methyl-2-(methylamino)-N-propylpropanamide
CID 21365766
1-chloro-3-methoxy-3-methylbutan-2-one
CID 12922156
N-(2-fluoroethyl)-2-methyl-2-(methylamino)propanamide
CID 130504047
N-(2-aminoethyl)-2-methyl-2-(methylamino)propanamide
CID 62846737

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-3-(methylamino)butan-2-one?
The IUPAC name of 1-chloro-3-methyl-3-(methylamino)butan-2-one (CID 159365192) is 1-chloro-3-methyl-3-(methylamino)butan-2-one.
What is the SMILES notation for 1-chloro-3-methyl-3-(methylamino)butan-2-one?
The canonical SMILES for 1-chloro-3-methyl-3-(methylamino)butan-2-one is CNC(C)(C)C(=O)CCl.
What is the InChIKey of 1-chloro-3-methyl-3-(methylamino)butan-2-one?
The InChIKey is XRDMABBCJHKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-6(2,8-3)5(9)4-7/h8H,4H2,1-3H3.
What are the key properties of 1-chloro-3-methyl-3-(methylamino)butan-2-one?
1-chloro-3-methyl-3-(methylamino)butan-2-one has a molecular weight of 149.62 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-3-(methylamino)butan-2-one is sourced from PubChem (CID 159365192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).