3-(propan-2-ylamino)butan-2-one

C7H15NO — CID 12809171

IUPAC3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(C)NC(C)C
InChIInChI=1S/C7H15NO/c1-5(2)8-6(3)7(4)9/h5-6,8H,1-4H3
InChIKeyYKBYTZGYGUZKTA-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.96
Rot. Bonds3

About 3-(propan-2-ylamino)butan-2-one

3-(propan-2-ylamino)butan-2-one (PubChem CID 12809171) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 3-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name3-(propan-2-ylamino)butan-2-one
PubChem CID12809171
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(C)NC(C)C
InChIInChI=1S/C7H15NO/c1-5(2)8-6(3)7(4)9/h5-6,8H,1-4H3
InChIKeyYKBYTZGYGUZKTA-UHFFFAOYSA-N
XLogP0.96
TPSA29.10 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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)butan-2-one?
The IUPAC name of 3-(propan-2-ylamino)butan-2-one (CID 12809171) is 3-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 3-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 3-(propan-2-ylamino)butan-2-one is CC(=O)C(C)NC(C)C.
What is the InChIKey of 3-(propan-2-ylamino)butan-2-one?
The InChIKey is YKBYTZGYGUZKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-5(2)8-6(3)7(4)9/h5-6,8H,1-4H3.
What are the key properties of 3-(propan-2-ylamino)butan-2-one?
3-(propan-2-ylamino)butan-2-one has a molecular weight of 129.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 12809171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).