(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one

C11H23NO — CID 58143621

IUPAC(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one
SMILESCNCCC[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C11H23NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h9,11-12H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyHAAANLTULMUPLR-NSHDSACASA-N
MW185.31 g/mol
LogP2.24
Rot. Bonds7

About (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one

(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one (PubChem CID 58143621) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one
PubChem CID58143621
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one
SMILESCNCCC[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C11H23NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h9,11-12H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyHAAANLTULMUPLR-NSHDSACASA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one?
The IUPAC name of (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one (CID 58143621) is (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one.
What is the SMILES notation for (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one?
The canonical SMILES for (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one is CNCCC[C@@H](CC(C)C)C(C)=O.
What is the InChIKey of (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one?
The InChIKey is HAAANLTULMUPLR-NSHDSACASA-N. The full InChI is InChI=1S/C11H23NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h9,11-12H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one?
(3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one has a molecular weight of 185.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[3-(methylamino)propyl]hexan-2-one is sourced from PubChem (CID 58143621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).