3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one

C12H17NO2 — CID 129255792

IUPAC3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCc1cccnc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)11(14)9-15-8-10-5-4-6-13-7-10/h4-7H,8-9H2,1-3H3
InChIKeyIGMRXHORWNJKQN-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.21
Rot. Bonds4

About 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one

3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one (PubChem CID 129255792) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
PubChem CID129255792
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCc1cccnc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)11(14)9-15-8-10-5-4-6-13-7-10/h4-7H,8-9H2,1-3H3
InChIKeyIGMRXHORWNJKQN-UHFFFAOYSA-N
XLogP2.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-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

propan-2-yl 2-(pyridin-3-ylmethoxy)acetate
CID 83214187
3-(3,3-dimethylbutoxymethyl)pyridine
CID 154991745
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
2-methyl-1-(pyridin-3-ylmethoxy)butan-2-amine
CID 64572514
2-methoxy-2-(pyridin-3-ylmethoxy)propanamide
CID 57156045
3-(1,1-difluoroethoxymethyl)pyridine
CID 90124962
methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate
CID 83214559
2-(2-pyridin-3-ylethoxy)acetic acid
CID 83530002
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
6-(pyridin-3-ylmethoxymethyl)pyridine-3-carboxylic acid
CID 83214712
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one (CID 129255792) is 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one is CC(C)(C)C(=O)COCc1cccnc1.
What is the InChIKey of 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one?
The InChIKey is IGMRXHORWNJKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)11(14)9-15-8-10-5-4-6-13-7-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one?
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one is sourced from PubChem (CID 129255792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).