(4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one

C13H27NO — CID 58177866

IUPAC(4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
SMILESCC(C)C[C@@H](C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C13H27NO/c1-9(2)8-12(13(15)10(3)4)14(7)11(5)6/h9-12H,8H2,1-7H3/t12-/m0/s1
InChIKeyYNDVLTKVNWVVQD-LBPRGKRZSA-N
MW213.36 g/mol
LogP2.97
Rot. Bonds6

About (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one

(4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one (PubChem CID 58177866) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one.

Molecular Properties

Compound Name(4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
PubChem CID58177866
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
SMILESCC(C)C[C@@H](C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C13H27NO/c1-9(2)8-12(13(15)10(3)4)14(7)11(5)6/h9-12H,8H2,1-7H3/t12-/m0/s1
InChIKeyYNDVLTKVNWVVQD-LBPRGKRZSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-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 (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
The IUPAC name of (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one (CID 58177866) is (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one.
What is the SMILES notation for (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
The canonical SMILES for (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one is CC(C)C[C@@H](C(=O)C(C)C)N(C)C(C)C.
What is the InChIKey of (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
The InChIKey is YNDVLTKVNWVVQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27NO/c1-9(2)8-12(13(15)10(3)4)14(7)11(5)6/h9-12H,8H2,1-7H3/t12-/m0/s1.
What are the key properties of (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
(4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one has a molecular weight of 213.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,6-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one is sourced from PubChem (CID 58177866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).