4-(3,3-dimethylbutylamino)butan-2-one

C10H21NO — CID 115235867

IUPAC4-(3,3-dimethylbutylamino)butan-2-one
SMILESCC(=O)CCNCCC(C)(C)C
InChIInChI=1S/C10H21NO/c1-9(12)5-7-11-8-6-10(2,3)4/h11H,5-8H2,1-4H3
InChIKeyNDSRETWSVYIKJH-UHFFFAOYSA-N
MW171.28 g/mol
LogP1.99
Rot. Bonds5

About 4-(3,3-dimethylbutylamino)butan-2-one

4-(3,3-dimethylbutylamino)butan-2-one (PubChem CID 115235867) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylamino)butan-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutylamino)butan-2-one
PubChem CID115235867
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name4-(3,3-dimethylbutylamino)butan-2-one
SMILESCC(=O)CCNCCC(C)(C)C
InChIInChI=1S/C10H21NO/c1-9(12)5-7-11-8-6-10(2,3)4/h11H,5-8H2,1-4H3
InChIKeyNDSRETWSVYIKJH-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutylamino)ethylurea
CID 83109796
15,15-dimethylhexadecan-2-one
CID 19021221
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
3-(3,3-dimethylbutylamino)-N,2,2-trimethylpropanamide
CID 102672659
methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
CID 79360276
N'-tert-butyl-N-(3,3-dimethylbutyl)ethane-1,2-diamine
CID 88899076
N-(3,3-dimethylbutyl)-3,3-dimethylpentan-1-amine
CID 170291391
5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
CID 57211881
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
CID 115250399
(2S)-2-amino-6-(3,3-dimethylbutylamino)hexanoic acid
CID 88581012
N-(3,3-dimethylbutyl)butanamide
CID 115580246
3-(5-oxohexylamino)propanoic acid
CID 87146551

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylamino)butan-2-one?
The IUPAC name of 4-(3,3-dimethylbutylamino)butan-2-one (CID 115235867) is 4-(3,3-dimethylbutylamino)butan-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutylamino)butan-2-one?
The canonical SMILES for 4-(3,3-dimethylbutylamino)butan-2-one is CC(=O)CCNCCC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutylamino)butan-2-one?
The InChIKey is NDSRETWSVYIKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO/c1-9(12)5-7-11-8-6-10(2,3)4/h11H,5-8H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutylamino)butan-2-one?
4-(3,3-dimethylbutylamino)butan-2-one has a molecular weight of 171.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylamino)butan-2-one is sourced from PubChem (CID 115235867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).