6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one

C12H25NO2 — CID 62031304

IUPAC6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one
SMILESCC(=O)CCCCN(CCCO)C(C)C
InChIInChI=1S/C12H25NO2/c1-11(2)13(9-6-10-14)8-5-4-7-12(3)15/h11,14H,4-10H2,1-3H3
InChIKeyVXKZHHZTVUBOGH-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.84
Rot. Bonds9

About 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one

6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one (PubChem CID 62031304) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one.

Molecular Properties

Compound Name6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one
PubChem CID62031304
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one
SMILESCC(=O)CCCCN(CCCO)C(C)C
InChIInChI=1S/C12H25NO2/c1-11(2)13(9-6-10-14)8-5-4-7-12(3)15/h11,14H,4-10H2,1-3H3
InChIKeyVXKZHHZTVUBOGH-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one?
The IUPAC name of 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one (CID 62031304) is 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one.
What is the SMILES notation for 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one?
The canonical SMILES for 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one is CC(=O)CCCCN(CCCO)C(C)C.
What is the InChIKey of 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one?
The InChIKey is VXKZHHZTVUBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-11(2)13(9-6-10-14)8-5-4-7-12(3)15/h11,14H,4-10H2,1-3H3.
What are the key properties of 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one?
6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one has a molecular weight of 215.34 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxypropyl(propan-2-yl)amino]hexan-2-one is sourced from PubChem (CID 62031304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).