2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine

C22H37NO2 — CID 56957415

IUPAC2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
SMILESCCCCCCCCc1ccc(CCC2(N)COC(C)(C)OC2)cc1
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-22(23)17-24-21(2,3)25-18-22/h11-14H,4-10,15-18,23H2,1-3H3
InChIKeyGAUUSVFMWLWVND-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.00
Rot. Bonds10

About 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine

2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine (PubChem CID 56957415) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
PubChem CID56957415
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
SMILESCCCCCCCCc1ccc(CCC2(N)COC(C)(C)OC2)cc1
InChIInChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-22(23)17-24-21(2,3)25-18-22/h11-14H,4-10,15-18,23H2,1-3H3
InChIKeyGAUUSVFMWLWVND-UHFFFAOYSA-N
XLogP5.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.00
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

5-[2-[4-(4-butylcyclohexyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 71623611
2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
CID 56968060
1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone
CID 134255252
1-butyl-4-nonylbenzene
CID 59545302
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
CID 11567503
1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(4-octylphenyl)ethanol
CID 123703893
(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
CID 101305266
4-hexadecylaniline
CID 571906
4-dodecylaniline;nonadecane
CID 155059812
3,3,10-trimethyl-14-[(4-octylphenyl)methyl]-2,4,7,13-tetraoxaspiro[5.8]tetradecane
CID 134255344
1-ethyl-4-octacosylbenzene
CID 175218304

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine (CID 56957415) is 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine is CCCCCCCCc1ccc(CCC2(N)COC(C)(C)OC2)cc1.
What is the InChIKey of 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine?
The InChIKey is GAUUSVFMWLWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-22(23)17-24-21(2,3)25-18-22/h11-14H,4-10,15-18,23H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine?
2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine has a molecular weight of 347.54 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 56957415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).