3-amino-4-methylhexan-2-one

C7H15NO — CID 21345011

IUPAC3-amino-4-methylhexan-2-one
SMILESCCC(C)C(N)C(C)=O
InChIInChI=1S/C7H15NO/c1-4-5(2)7(8)6(3)9/h5,7H,4,8H2,1-3H3
InChIKeyXQYRHNCOXPZOBR-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.95
Rot. Bonds3

About 3-amino-4-methylhexan-2-one

3-amino-4-methylhexan-2-one (PubChem CID 21345011) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 3-amino-4-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-4-methylhexan-2-one
PubChem CID21345011
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name3-amino-4-methylhexan-2-one
SMILESCCC(C)C(N)C(C)=O
InChIInChI=1S/C7H15NO/c1-4-5(2)7(8)6(3)9/h5,7H,4,8H2,1-3H3
InChIKeyXQYRHNCOXPZOBR-UHFFFAOYSA-N
XLogP0.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylhexan-2-one?
The IUPAC name of 3-amino-4-methylhexan-2-one (CID 21345011) is 3-amino-4-methylhexan-2-one.
What is the SMILES notation for 3-amino-4-methylhexan-2-one?
The canonical SMILES for 3-amino-4-methylhexan-2-one is CCC(C)C(N)C(C)=O.
What is the InChIKey of 3-amino-4-methylhexan-2-one?
The InChIKey is XQYRHNCOXPZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-4-5(2)7(8)6(3)9/h5,7H,4,8H2,1-3H3.
What are the key properties of 3-amino-4-methylhexan-2-one?
3-amino-4-methylhexan-2-one has a molecular weight of 129.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylhexan-2-one is sourced from PubChem (CID 21345011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).