N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile

C38H58F3N3O4S — CID 153330263

IUPACN-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile
SMILESCC(C)=S.CCC(C)C(C)(C)C(=O)CCCc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(NCCCOCCOCCOCCN)cc1
InChIInChI=1S/C19H24F3NO.C16H28N2O3.C3H6S/c1-5-13(2)18(3,4)17(24)8-6-7-14-9-10-15(12-23)16(11-14)19(20,21)22;1-15-3-5-16(6-4-15)18-8-2-9-19-11-13-21-14-12-20-10-7-17;1-3(2)4/h9-11,13H,5-8H2,1-4H3;3-6,18H,2,7-14,17H2,1H3;1-2H3
InChIKeyPLVBKSKPSKBGNP-UHFFFAOYSA-N
MW709.96 g/mol
LogP8.74
Rot. Bonds20

About N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile

N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile (PubChem CID 153330263) has the molecular formula C38H58F3N3O4S and a molecular weight of 709.96 g/mol. Its IUPAC name is N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile.

Molecular Properties

Compound NameN-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile
PubChem CID153330263
Molecular FormulaC38H58F3N3O4S
Molecular Weight709.96 g/mol
Exact Mass709.41
IUPAC NameN-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile
SMILESCC(C)=S.CCC(C)C(C)(C)C(=O)CCCc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(NCCCOCCOCCOCCN)cc1
InChIInChI=1S/C19H24F3NO.C16H28N2O3.C3H6S/c1-5-13(2)18(3,4)17(24)8-6-7-14-9-10-15(12-23)16(11-14)19(20,21)22;1-15-3-5-16(6-4-15)18-8-2-9-19-11-13-21-14-12-20-10-7-17;1-3(2)4/h9-11,13H,5-8H2,1-4H3;3-6,18H,2,7-14,17H2,1H3;1-2H3
InChIKeyPLVBKSKPSKBGNP-UHFFFAOYSA-N
XLogP8.74
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.96
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
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4-butyl-2-(trifluoromethyl)benzonitrile
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N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
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4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
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4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile?
The IUPAC name of N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile (CID 153330263) is N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile.
What is the SMILES notation for N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile?
The canonical SMILES for N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile is CC(C)=S.CCC(C)C(C)(C)C(=O)CCCc1ccc(C#N)c(C(F)(F)F)c1.Cc1ccc(NCCCOCCOCCOCCN)cc1.
What is the InChIKey of N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile?
The InChIKey is PLVBKSKPSKBGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO.C16H28N2O3.C3H6S/c1-5-13(2)18(3,4)17(24)8-6-7-14-9-10-15(12-23)16(11-14)19(20,21)22;1-15-3-5-16(6-4-15)18-8-2-9-19-11-13-21-14-12-20-10-7-17;1-3(2)4/h9-11,13H,5-8H2,1-4H3;3-6,18H,2,7-14,17H2,1H3;1-2H3.
What are the key properties of N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile?
N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile has a molecular weight of 709.96 g/mol, XLogP of 8.74, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-4-methylaniline;propane-2-thione;2-(trifluoromethyl)-4-(5,5,6-trimethyl-4-oxooctyl)benzonitrile is sourced from PubChem (CID 153330263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).