(3S)-3-(diethylamino)-5-methylheptan-4-one

C12H25NO — CID 130436608

IUPAC(3S)-3-(diethylamino)-5-methylheptan-4-one
SMILESCCC(C)C(=O)[C@H](CC)N(CC)CC
InChIInChI=1S/C12H25NO/c1-6-10(5)12(14)11(7-2)13(8-3)9-4/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyDEINWDJPCVVOKR-DTIOYNMSSA-N
MW199.34 g/mol
LogP2.72
Rot. Bonds7

About (3S)-3-(diethylamino)-5-methylheptan-4-one

(3S)-3-(diethylamino)-5-methylheptan-4-one (PubChem CID 130436608) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (3S)-3-(diethylamino)-5-methylheptan-4-one.

Molecular Properties

Compound Name(3S)-3-(diethylamino)-5-methylheptan-4-one
PubChem CID130436608
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(3S)-3-(diethylamino)-5-methylheptan-4-one
SMILESCCC(C)C(=O)[C@H](CC)N(CC)CC
InChIInChI=1S/C12H25NO/c1-6-10(5)12(14)11(7-2)13(8-3)9-4/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyDEINWDJPCVVOKR-DTIOYNMSSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(diethylamino)-5-methylheptan-4-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

1,5,6-Trimethylpiperidin-3-one
CID 566749
Piperidin-4-one, 1-isopropyl-2,3-dimethyl-
CID 4431477
Azacyclohexan-3-one, 1-isopropyl-5-methyl-
CID 574344
(4-Methyl-2-oxopentyl)triethylammonium bromide
CID 14225139
(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one
CID 176630433
1-Ethyl-2,3-dimethyl-4-piperidinone
CID 3454234
2,5-Dimethyl-1-propan-2-ylpiperidin-3-one;hydrochloride
CID 126477982
1-(Dimethylamino)-3-methylpentan-2-one
CID 314813
trans-1,5-Dimethyl-2-isopropyl-3-piperidone
CID 746694
cis-N-t-butyl-2,5-dimethyl-3-piperidone
CID 1415628
1,2,5-Trimethylpiperid-3-one
CID 4037314
1-t-Butyl-2,5-dimethyl-3-piperidone
CID 4243674

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(diethylamino)-5-methylheptan-4-one?
The IUPAC name of (3S)-3-(diethylamino)-5-methylheptan-4-one (CID 130436608) is (3S)-3-(diethylamino)-5-methylheptan-4-one.
What is the SMILES notation for (3S)-3-(diethylamino)-5-methylheptan-4-one?
The canonical SMILES for (3S)-3-(diethylamino)-5-methylheptan-4-one is CCC(C)C(=O)[C@H](CC)N(CC)CC.
What is the InChIKey of (3S)-3-(diethylamino)-5-methylheptan-4-one?
The InChIKey is DEINWDJPCVVOKR-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H25NO/c1-6-10(5)12(14)11(7-2)13(8-3)9-4/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of (3S)-3-(diethylamino)-5-methylheptan-4-one?
(3S)-3-(diethylamino)-5-methylheptan-4-one has a molecular weight of 199.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(diethylamino)-5-methylheptan-4-one is sourced from PubChem (CID 130436608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).