[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine

C13H27NO2 — CID 58646740

IUPAC[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
SMILESCCCCCC[C@H]1C[C@@H](CN)OC(C)(C)O1
InChIInChI=1S/C13H27NO2/c1-4-5-6-7-8-11-9-12(10-14)16-13(2,3)15-11/h11-12H,4-10,14H2,1-3H3/t11-,12-/m0/s1
InChIKeyOOUPSLABWBFRMA-RYUDHWBXSA-N
MW229.36 g/mol
LogP2.83
Rot. Bonds6

About [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine

[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine (PubChem CID 58646740) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine.

Molecular Properties

Compound Name[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
PubChem CID58646740
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
SMILESCCCCCC[C@H]1C[C@@H](CN)OC(C)(C)O1
InChIInChI=1S/C13H27NO2/c1-4-5-6-7-8-11-9-12(10-14)16-13(2,3)15-11/h11-12H,4-10,14H2,1-3H3/t11-,12-/m0/s1
InChIKeyOOUPSLABWBFRMA-RYUDHWBXSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine with MolForge

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Related Compounds

(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
(4R,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane
CID 102061144
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
3-heptyl-2-methyloxiran-2-amine
CID 74220849
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
CID 11255336
2-tetradecyloxirane
CID 23741
(2R)-2-octadecyloxirane
CID 98043533

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine?
The IUPAC name of [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine (CID 58646740) is [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine.
What is the SMILES notation for [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine?
The canonical SMILES for [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine is CCCCCC[C@H]1C[C@@H](CN)OC(C)(C)O1.
What is the InChIKey of [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine?
The InChIKey is OOUPSLABWBFRMA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-5-6-7-8-11-9-12(10-14)16-13(2,3)15-11/h11-12H,4-10,14H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine?
[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine has a molecular weight of 229.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine is sourced from PubChem (CID 58646740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).