2-methyl-4-pentadecyl-1,3-dioxan-5-amine

C20H41NO2 — CID 18958033

IUPAC2-methyl-4-pentadecyl-1,3-dioxan-5-amine
SMILESCCCCCCCCCCCCCCCC1OC(C)OCC1N
InChIInChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19(21)17-22-18(2)23-20/h18-20H,3-17,21H2,1-2H3
InChIKeyWVMDHWHJDKUNCM-UHFFFAOYSA-N
MW327.55 g/mol
LogP5.56
Rot. Bonds14

About 2-methyl-4-pentadecyl-1,3-dioxan-5-amine

2-methyl-4-pentadecyl-1,3-dioxan-5-amine (PubChem CID 18958033) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2-methyl-4-pentadecyl-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2-methyl-4-pentadecyl-1,3-dioxan-5-amine
PubChem CID18958033
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name2-methyl-4-pentadecyl-1,3-dioxan-5-amine
SMILESCCCCCCCCCCCCCCCC1OC(C)OCC1N
InChIInChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19(21)17-22-18(2)23-20/h18-20H,3-17,21H2,1-2H3
InChIKeyWVMDHWHJDKUNCM-UHFFFAOYSA-N
XLogP5.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.56
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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Related Compounds

4-hexyl-2-methyl-5-octyl-1,3-dioxolane
CID 565977
4-amino-2-tetradecyloxolan-3-ol
CID 20764167
3-methyl-2-pentyloxetane
CID 20557182
(3S)-2-hexyl-3-methyloxirane
CID 22212703
(3S)-2-heptyl-3-methyloxirane
CID 22212077
(2S,3R)-2-methyl-3-nonyloxirane
CID 71399054
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
3-dodecyl-2-methylcyclopentan-1-amine
CID 64908094

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentadecyl-1,3-dioxan-5-amine?
The IUPAC name of 2-methyl-4-pentadecyl-1,3-dioxan-5-amine (CID 18958033) is 2-methyl-4-pentadecyl-1,3-dioxan-5-amine.
What is the SMILES notation for 2-methyl-4-pentadecyl-1,3-dioxan-5-amine?
The canonical SMILES for 2-methyl-4-pentadecyl-1,3-dioxan-5-amine is CCCCCCCCCCCCCCCC1OC(C)OCC1N.
What is the InChIKey of 2-methyl-4-pentadecyl-1,3-dioxan-5-amine?
The InChIKey is WVMDHWHJDKUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19(21)17-22-18(2)23-20/h18-20H,3-17,21H2,1-2H3.
What are the key properties of 2-methyl-4-pentadecyl-1,3-dioxan-5-amine?
2-methyl-4-pentadecyl-1,3-dioxan-5-amine has a molecular weight of 327.55 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentadecyl-1,3-dioxan-5-amine is sourced from PubChem (CID 18958033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).