(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one

C11H22N2O2 — CID 67417979

IUPAC(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)C1CCOCC1
InChIInChI=1S/C11H22N2O2/c12-6-2-1-3-10(13)11(14)9-4-7-15-8-5-9/h9-10H,1-8,12-13H2/t10-/m0/s1
InChIKeyXJDBEKXGQFPYBW-JTQLQIEISA-N
MW214.31 g/mol
LogP0.44
Rot. Bonds6

About (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one

(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one (PubChem CID 67417979) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one
PubChem CID67417979
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)C1CCOCC1
InChIInChI=1S/C11H22N2O2/c12-6-2-1-3-10(13)11(14)9-4-7-15-8-5-9/h9-10H,1-8,12-13H2/t10-/m0/s1
InChIKeyXJDBEKXGQFPYBW-JTQLQIEISA-N
XLogP0.44
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 ≤ 50.44
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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Related Compounds

2-amino-1-(oxan-4-yl)pentan-1-one
CID 116554596
2,4,8-triamino-1-cyclobutyloctane-1,3-dione
CID 57030705
2-amino-1-cyclopropylhexan-1-one
CID 116556854
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2,6-diamino-N-(2-morpholin-4-ylethyl)hexanamide
CID 131845980
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,6-diaminohexanoic acid;titanium
CID 174642581
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one (CID 67417979) is (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one is NCCCC[C@H](N)C(=O)C1CCOCC1.
What is the InChIKey of (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one?
The InChIKey is XJDBEKXGQFPYBW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O2/c12-6-2-1-3-10(13)11(14)9-4-7-15-8-5-9/h9-10H,1-8,12-13H2/t10-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one?
(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one has a molecular weight of 214.31 g/mol, XLogP of 0.44, 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-4-yl)hexan-1-one is sourced from PubChem (CID 67417979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).