3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one

C12H25NO — CID 66452724

IUPAC3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one
SMILESCCCN(CC(C)(C)C(C)=O)C(C)C
InChIInChI=1S/C12H25NO/c1-7-8-13(10(2)3)9-12(5,6)11(4)14/h10H,7-9H2,1-6H3
InChIKeyJKMBVGXYTLVSCK-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.72
Rot. Bonds6

About 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one

3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one (PubChem CID 66452724) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one
PubChem CID66452724
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one
SMILESCCCN(CC(C)(C)C(C)=O)C(C)C
InChIInChI=1S/C12H25NO/c1-7-8-13(10(2)3)9-12(5,6)11(4)14/h10H,7-9H2,1-6H3
InChIKeyJKMBVGXYTLVSCK-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
CID 62271230
2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid
CID 62272669
1-[propan-2-yl(propyl)amino]propan-2-one
CID 43795396
2,2-dimethyl-N'-propan-2-yl-N'-propylpropane-1,3-diamine
CID 62263476
4-[butyl(methyl)amino]-3,3-dimethylbutan-2-one
CID 66453152
(2R)-1-[propan-2-yl(propyl)amino]propan-2-ol
CID 103934934
tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
CID 144846085
2,2-dimethyl-1-N-propan-2-yl-1-N,3-N-dipropylbutane-1,3-diamine
CID 66453834
6-[di(propan-2-yl)amino]-3,3-dimethylhexan-2-one
CID 15317293
3-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylpropanehydrazide
CID 79630977
2-cyclopropyl-2-(methylamino)-3-[propan-2-yl(propyl)amino]propanamide
CID 63910696
ethyl 2-amino-2-cyclopropyl-3-[propan-2-yl(propyl)amino]propanoate
CID 63910108

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one?
The IUPAC name of 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one (CID 66452724) is 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one is CCCN(CC(C)(C)C(C)=O)C(C)C.
What is the InChIKey of 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one?
The InChIKey is JKMBVGXYTLVSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-8-13(10(2)3)9-12(5,6)11(4)14/h10H,7-9H2,1-6H3.
What are the key properties of 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one?
3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one has a molecular weight of 199.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one is sourced from PubChem (CID 66452724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).