3,3-dimethyl-1-(propan-2-ylamino)butan-2-one

C9H19NO — CID 2329819

IUPAC3,3-dimethyl-1-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCC(=O)C(C)(C)C
InChIInChI=1S/C9H19NO/c1-7(2)10-6-8(11)9(3,4)5/h7,10H,6H2,1-5H3
InChIKeyORFBOARXQCHKSA-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.60
Rot. Bonds3

About 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one

3,3-dimethyl-1-(propan-2-ylamino)butan-2-one (PubChem CID 2329819) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(propan-2-ylamino)butan-2-one
PubChem CID2329819
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3,3-dimethyl-1-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCC(=O)C(C)(C)C
InChIInChI=1S/C9H19NO/c1-7(2)10-6-8(11)9(3,4)5/h7,10H,6H2,1-5H3
InChIKeyORFBOARXQCHKSA-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one (CID 2329819) is 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one is CC(C)NCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one?
The InChIKey is ORFBOARXQCHKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-7(2)10-6-8(11)9(3,4)5/h7,10H,6H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one?
3,3-dimethyl-1-(propan-2-ylamino)butan-2-one has a molecular weight of 157.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 2329819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).