2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one

C13H28N2O — CID 139435461

IUPAC2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
SMILESCNCCCCC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)13(16)12(15-11(3)4)8-6-7-9-14-5/h10-12,14-15H,6-9H2,1-5H3
InChIKeyRFJVIAAPZRRFAB-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.97
Rot. Bonds9

About 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one

2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one (PubChem CID 139435461) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one.

Molecular Properties

Compound Name2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
PubChem CID139435461
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
SMILESCNCCCCC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)13(16)12(15-11(3)4)8-6-7-9-14-5/h10-12,14-15H,6-9H2,1-5H3
InChIKeyRFJVIAAPZRRFAB-UHFFFAOYSA-N
XLogP1.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]butanamide
CID 59260631
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
N,2-dimethyl-6-(methylamino)hexanamide
CID 153084375
(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
CID 155409413
(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
CID 163648641
N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]acetamide
CID 134583654
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 176584355
(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
CID 177067624
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one?
The IUPAC name of 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one (CID 139435461) is 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one.
What is the SMILES notation for 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one?
The canonical SMILES for 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one is CNCCCCC(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one?
The InChIKey is RFJVIAAPZRRFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(2)13(16)12(15-11(3)4)8-6-7-9-14-5/h10-12,14-15H,6-9H2,1-5H3.
What are the key properties of 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one?
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one has a molecular weight of 228.38 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one is sourced from PubChem (CID 139435461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).