6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one

C13H25NO2 — CID 102632920

IUPAC6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one
SMILESCC(=O)CCCCN(C)C1CCCCC1O
InChIInChI=1S/C13H25NO2/c1-11(15)7-5-6-10-14(2)12-8-3-4-9-13(12)16/h12-13,16H,3-10H2,1-2H3
InChIKeySOIDMJAULLIJFQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.98
Rot. Bonds6

About 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one

6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one (PubChem CID 102632920) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one.

Molecular Properties

Compound Name6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one
PubChem CID102632920
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one
SMILESCC(=O)CCCCN(C)C1CCCCC1O
InChIInChI=1S/C13H25NO2/c1-11(15)7-5-6-10-14(2)12-8-3-4-9-13(12)16/h12-13,16H,3-10H2,1-2H3
InChIKeySOIDMJAULLIJFQ-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.98
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-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one?
The IUPAC name of 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one (CID 102632920) is 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one.
What is the SMILES notation for 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one?
The canonical SMILES for 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one is CC(=O)CCCCN(C)C1CCCCC1O.
What is the InChIKey of 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one?
The InChIKey is SOIDMJAULLIJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(15)7-5-6-10-14(2)12-8-3-4-9-13(12)16/h12-13,16H,3-10H2,1-2H3.
What are the key properties of 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one?
6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one has a molecular weight of 227.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxycyclohexyl)-methylamino]hexan-2-one is sourced from PubChem (CID 102632920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).