3-(methylamino)heptan-4-one

C8H17NO — CID 21037691

IUPAC3-(methylamino)heptan-4-one
SMILESCCCC(=O)C(CC)NC
InChIInChI=1S/C8H17NO/c1-4-6-8(10)7(5-2)9-3/h7,9H,4-6H2,1-3H3
InChIKeyCDIKYOWQBRNNED-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.35
Rot. Bonds5

About 3-(methylamino)heptan-4-one

3-(methylamino)heptan-4-one (PubChem CID 21037691) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-(methylamino)heptan-4-one.

Molecular Properties

Compound Name3-(methylamino)heptan-4-one
PubChem CID21037691
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-(methylamino)heptan-4-one
SMILESCCCC(=O)C(CC)NC
InChIInChI=1S/C8H17NO/c1-4-6-8(10)7(5-2)9-3/h7,9H,4-6H2,1-3H3
InChIKeyCDIKYOWQBRNNED-UHFFFAOYSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(methylamino)heptan-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

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)heptan-4-one?
The IUPAC name of 3-(methylamino)heptan-4-one (CID 21037691) is 3-(methylamino)heptan-4-one.
What is the SMILES notation for 3-(methylamino)heptan-4-one?
The canonical SMILES for 3-(methylamino)heptan-4-one is CCCC(=O)C(CC)NC.
What is the InChIKey of 3-(methylamino)heptan-4-one?
The InChIKey is CDIKYOWQBRNNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-6-8(10)7(5-2)9-3/h7,9H,4-6H2,1-3H3.
What are the key properties of 3-(methylamino)heptan-4-one?
3-(methylamino)heptan-4-one has a molecular weight of 143.23 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)heptan-4-one is sourced from PubChem (CID 21037691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).