4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one

C12H25NO2 — CID 176774620

IUPAC4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
SMILESCC(C)C(=O)C(N)CCCOC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-9(2)11(14)10(13)7-6-8-15-12(3,4)5/h9-10H,6-8,13H2,1-5H3
InChIKeyXDEUJBKJLWOMPO-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.13
Rot. Bonds6

About 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one

4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one (PubChem CID 176774620) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one.

Molecular Properties

Compound Name4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
PubChem CID176774620
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
SMILESCC(C)C(=O)C(N)CCCOC(C)(C)C
InChIInChI=1S/C12H25NO2/c1-9(2)11(14)10(13)7-6-8-15-12(3,4)5/h9-10H,6-8,13H2,1-5H3
InChIKeyXDEUJBKJLWOMPO-UHFFFAOYSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-methyloctan-3-one;methanamine
CID 167521180
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
4-amino-6-hydroxy-2-methylhexan-3-one
CID 88980975
2-[(2-methylpropan-2-yl)oxy]ethyl 6-amino-2-methylheptanoate
CID 112588229
2-[(2-methylpropan-2-yl)oxy]ethyl 4-aminopentanoate
CID 112588145
4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
CID 148543168
1-[(2-methylpropan-2-yl)oxy]heptan-4-amine
CID 112590452
4-amino-2,8-dimethylnonane-3,7-dione
CID 90394699
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
3-amino-5-methyl-4-oxohexanoic acid;4,8-diamino-2-methyloctan-3-one
CID 156804456
5-amino-7-methyl-6-oxooctanimidamide
CID 159228449
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
CID 112587422

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The IUPAC name of 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one (CID 176774620) is 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one.
What is the SMILES notation for 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The canonical SMILES for 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one is CC(C)C(=O)C(N)CCCOC(C)(C)C.
What is the InChIKey of 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The InChIKey is XDEUJBKJLWOMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9(2)11(14)10(13)7-6-8-15-12(3,4)5/h9-10H,6-8,13H2,1-5H3.
What are the key properties of 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one has a molecular weight of 215.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one is sourced from PubChem (CID 176774620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).