1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one

C12H25NO — CID 62625289

IUPAC1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one
SMILESCCC(C)N(C)CCC(=O)C(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-10(2)13(6)9-8-11(14)12(3,4)5/h10H,7-9H2,1-6H3
InChIKeyBWBGNDBUZHECES-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.72
Rot. Bonds5

About 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one

1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one (PubChem CID 62625289) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one
PubChem CID62625289
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one
SMILESCCC(C)N(C)CCC(=O)C(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-10(2)13(6)9-8-11(14)12(3,4)5/h10H,7-9H2,1-6H3
InChIKeyBWBGNDBUZHECES-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one (CID 62625289) is 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one is CCC(C)N(C)CCC(=O)C(C)(C)C.
What is the InChIKey of 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one?
The InChIKey is BWBGNDBUZHECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-10(2)13(6)9-8-11(14)12(3,4)5/h10H,7-9H2,1-6H3.
What are the key properties of 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one?
1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one has a molecular weight of 199.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 62625289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).