N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline

C26H37NO3 — CID 144690568

IUPACN-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline
SMILESCC(C)c1cc(C(C)C)c(NOCCC2(c3ccccc3)OCCO2)c(C(C)C)c1
InChIInChI=1S/C26H37NO3/c1-18(2)21-16-23(19(3)4)25(24(17-21)20(5)6)27-30-13-12-26(28-14-15-29-26)22-10-8-7-9-11-22/h7-11,16-20,27H,12-15H2,1-6H3
InChIKeyXAXSMHZVBGAVFM-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.69
Rot. Bonds9

About N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline

N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline (PubChem CID 144690568) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline
PubChem CID144690568
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC NameN-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline
SMILESCC(C)c1cc(C(C)C)c(NOCCC2(c3ccccc3)OCCO2)c(C(C)C)c1
InChIInChI=1S/C26H37NO3/c1-18(2)21-16-23(19(3)4)25(24(17-21)20(5)6)27-30-13-12-26(28-14-15-29-26)22-10-8-7-9-11-22/h7-11,16-20,27H,12-15H2,1-6H3
InChIKeyXAXSMHZVBGAVFM-UHFFFAOYSA-N
XLogP6.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 101039125
5-(2-phenyl-1,3-dioxolan-2-yl)pentan-2-ol
CID 68649617
2-ethyl-2-(3-propan-2-yl-4-propoxyphenyl)-1,3-dioxolane
CID 83958306
2-[2-[ethoxy(phenyl)phosphoryl]oxyethyl]-2-phenyl-1,3-dioxolane
CID 20710205
2-(3-bromopropyl)-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 20547848
2-[2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanyloxyethyl]-2-phenyl-1,3-dioxolane
CID 129262203
2-(4-iodobutyl)-2-phenyl-1,3-dioxolane
CID 15936562
2-(2-methylpropyl)-2-phenyl-1,3-dioxane
CID 89439871
1-[2,6-di(propan-2-yl)phenyl]-1-[(2-phenyl-1,3-dioxolan-2-yl)methyl]urea
CID 67915089
2-(2-phenyl-1,3-dioxolan-2-yl)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20710207
2-phenyl-2-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15417317
2-(4-chlorobutyl)-2-phenyl-1,3-dioxane
CID 14922407

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline?
The IUPAC name of N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline (CID 144690568) is N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline.
What is the SMILES notation for N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline?
The canonical SMILES for N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline is CC(C)c1cc(C(C)C)c(NOCCC2(c3ccccc3)OCCO2)c(C(C)C)c1.
What is the InChIKey of N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline?
The InChIKey is XAXSMHZVBGAVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-18(2)21-16-23(19(3)4)25(24(17-21)20(5)6)27-30-13-12-26(28-14-15-29-26)22-10-8-7-9-11-22/h7-11,16-20,27H,12-15H2,1-6H3.
What are the key properties of N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline?
N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline has a molecular weight of 411.59 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethoxy]-2,4,6-tri(propan-2-yl)aniline is sourced from PubChem (CID 144690568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).