(2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one

C11H22N2O2 — CID 139637045

IUPAC(2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)C1CCCCO1
InChIInChI=1S/C11H22N2O2/c12-7-3-1-5-9(13)11(14)10-6-2-4-8-15-10/h9-10H,1-8,12-13H2/t9-,10?/m0/s1
InChIKeyDMKLWKASPBMXJQ-RGURZIINSA-N
MW214.31 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one

(2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one (PubChem CID 139637045) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one
PubChem CID139637045
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)C1CCCCO1
InChIInChI=1S/C11H22N2O2/c12-7-3-1-5-9(13)11(14)10-6-2-4-8-15-10/h9-10H,1-8,12-13H2/t9-,10?/m0/s1
InChIKeyDMKLWKASPBMXJQ-RGURZIINSA-N
XLogP0.58
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one (CID 139637045) is (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one is NCCCC[C@H](N)C(=O)C1CCCCO1.
What is the InChIKey of (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one?
The InChIKey is DMKLWKASPBMXJQ-RGURZIINSA-N. The full InChI is InChI=1S/C11H22N2O2/c12-7-3-1-5-9(13)11(14)10-6-2-4-8-15-10/h9-10H,1-8,12-13H2/t9-,10?/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one?
(2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one has a molecular weight of 214.31 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-(oxan-2-yl)hexan-1-one is sourced from PubChem (CID 139637045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).