3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one

C9H20N2O — CID 59465364

IUPAC3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one
SMILESCC(C)NN(C)CC(=O)C(C)C
InChIInChI=1S/C9H20N2O/c1-7(2)9(12)6-11(5)10-8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyHSARFIFDYPWGKO-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.06
Rot. Bonds5

About 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one

3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one (PubChem CID 59465364) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one
PubChem CID59465364
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one
SMILESCC(C)NN(C)CC(=O)C(C)C
InChIInChI=1S/C9H20N2O/c1-7(2)9(12)6-11(5)10-8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyHSARFIFDYPWGKO-UHFFFAOYSA-N
XLogP1.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-N-(3-methyl-2-oxobutyl)propanamide
CID 58885009
3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one
CID 155097445
1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one
CID 155409559
2,7-dimethyloctane-3,6-dione;4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 159299967
3-methyl-1-[methyl-[2-[2-[methyl(propan-2-yl)amino]ethoxy]ethyl]amino]butan-2-one
CID 176581358
1-[cyclopentyl(methyl)amino]-3-methylbutan-2-one
CID 79395457
1-[butan-2-yl(methyl)amino]-3-methylbutan-2-one
CID 79395639
3-methyl-1-[methyl(2-pyrrolidin-1-ylethyl)amino]butan-2-one
CID 79395842
3-[(3-methyl-2-oxobutyl)-propan-2-ylamino]propanoate
CID 59980072
2-(dimethylamino)-N-methyl-N-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-(3-methyl-2-oxobutyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 178008256
1-(dimethylsulfamoylamino)-3-methyl-2-oxobutane
CID 64996112
1-[cyclohexylmethyl(methyl)amino]-3-methylbutan-2-one
CID 79395083

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one?
The IUPAC name of 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one (CID 59465364) is 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one.
What is the SMILES notation for 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one?
The canonical SMILES for 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one is CC(C)NN(C)CC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one?
The InChIKey is HSARFIFDYPWGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-7(2)9(12)6-11(5)10-8(3)4/h7-8,10H,6H2,1-5H3.
What are the key properties of 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one?
3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one has a molecular weight of 172.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one is sourced from PubChem (CID 59465364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).