4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline

C34H63NO7 — CID 153498857

IUPAC4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline
SMILESCCCCC(CC)COCC(CNc1ccc(OCC(COCC(CC)CCCC)OCCOC)cc1)OCCOC
InChIInChI=1S/C34H63NO7/c1-7-11-13-29(9-3)24-38-26-33(40-21-19-36-5)23-35-31-15-17-32(18-16-31)42-28-34(41-22-20-37-6)27-39-25-30(10-4)14-12-8-2/h15-18,29-30,33-35H,7-14,19-28H2,1-6H3
InChIKeyKNAPADRKPIVGCH-UHFFFAOYSA-N
MW597.88 g/mol
LogP7.01
Rot. Bonds30

About 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline

4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline (PubChem CID 153498857) has the molecular formula C34H63NO7 and a molecular weight of 597.88 g/mol. Its IUPAC name is 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline.

Molecular Properties

Compound Name4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline
PubChem CID153498857
Molecular FormulaC34H63NO7
Molecular Weight597.88 g/mol
Exact Mass597.46
IUPAC Name4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline
SMILESCCCCC(CC)COCC(CNc1ccc(OCC(COCC(CC)CCCC)OCCOC)cc1)OCCOC
InChIInChI=1S/C34H63NO7/c1-7-11-13-29(9-3)24-38-26-33(40-21-19-36-5)23-35-31-15-17-32(18-16-31)42-28-34(41-22-20-37-6)27-39-25-30(10-4)14-12-8-2/h15-18,29-30,33-35H,7-14,19-28H2,1-6H3
InChIKeyKNAPADRKPIVGCH-UHFFFAOYSA-N
XLogP7.01
TPSA76.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(2-ethylhexoxy)-2-[2-(2-methoxypropoxy)ethoxy]propoxy]benzene
CID 162495095
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol
CID 63489545
4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457
[3-(2-ethylhexoxy)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropoxy]benzene
CID 146650602
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline?
The IUPAC name of 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline (CID 153498857) is 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline.
What is the SMILES notation for 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline?
The canonical SMILES for 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline is CCCCC(CC)COCC(CNc1ccc(OCC(COCC(CC)CCCC)OCCOC)cc1)OCCOC.
What is the InChIKey of 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline?
The InChIKey is KNAPADRKPIVGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO7/c1-7-11-13-29(9-3)24-38-26-33(40-21-19-36-5)23-35-31-15-17-32(18-16-31)42-28-34(41-22-20-37-6)27-39-25-30(10-4)14-12-8-2/h15-18,29-30,33-35H,7-14,19-28H2,1-6H3.
What are the key properties of 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline?
4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline has a molecular weight of 597.88 g/mol, XLogP of 7.01, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propoxy]-N-[3-(2-ethylhexoxy)-2-(2-methoxyethoxy)propyl]aniline is sourced from PubChem (CID 153498857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).