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

C13H27NO — CID 90351457

IUPAC2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
SMILESCCCC(C)(C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C13H27NO/c1-8-9-13(6,12(15)10(2)3)14(7)11(4)5/h10-11H,8-9H2,1-7H3
InChIKeyHQDKDWSQNQDABO-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.11
Rot. Bonds6

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

2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one (PubChem CID 90351457) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
PubChem CID90351457
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
SMILESCCCC(C)(C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C13H27NO/c1-8-9-13(6,12(15)10(2)3)14(7)11(4)5/h10-11H,8-9H2,1-7H3
InChIKeyHQDKDWSQNQDABO-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
The IUPAC name of 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one (CID 90351457) is 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one.
What is the SMILES notation for 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
The canonical SMILES for 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one is CCCC(C)(C(=O)C(C)C)N(C)C(C)C.
What is the InChIKey of 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
The InChIKey is HQDKDWSQNQDABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-8-9-13(6,12(15)10(2)3)14(7)11(4)5/h10-11H,8-9H2,1-7H3.
What are the key properties of 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one?
2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one has a molecular weight of 213.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one is sourced from PubChem (CID 90351457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).