8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid

C24H32Cl2N2O3 — CID 23352580

IUPAC8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid
SMILESCC(c1ccccc1)C(CCCCCCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C24H32Cl2N2O3/c1-16(17-9-5-4-6-10-17)19(24(30)31)11-7-2-3-8-12-28-15-22(29)18-13-20(25)23(27)21(26)14-18/h4-6,9-10,13-14,16,19,22,28-29H,2-3,7-8,11-12,15,27H2,1H3,(H,30,31)
InChIKeyNUOVKXCIIUAJRR-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.65
Rot. Bonds13

About 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid (PubChem CID 23352580) has the molecular formula C24H32Cl2N2O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid.

Molecular Properties

Compound Name8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid
PubChem CID23352580
Molecular FormulaC24H32Cl2N2O3
Molecular Weight467.44 g/mol
Exact Mass466.18
IUPAC Name8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid
SMILESCC(c1ccccc1)C(CCCCCCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C24H32Cl2N2O3/c1-16(17-9-5-4-6-10-17)19(24(30)31)11-7-2-3-8-12-28-15-22(29)18-13-20(25)23(27)21(26)14-18/h4-6,9-10,13-14,16,19,22,28-29H,2-3,7-8,11-12,15,27H2,1H3,(H,30,31)
InChIKeyNUOVKXCIIUAJRR-UHFFFAOYSA-N
XLogP5.65
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid
CID 67788892
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid
CID 67712689
2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
CID 23352639
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid
CID 67712800
5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid
CID 67712743
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid
CID 57266153
bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid
CID 6446658
2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate
CID 23352681
6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexyl 2-(2-phenylphenoxy)acetate
CID 158221563
1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride
CID 71314895
1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol
CID 19854817
11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
CID 67815162

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid?
The IUPAC name of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid (CID 23352580) is 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid.
What is the SMILES notation for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid?
The canonical SMILES for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid is CC(c1ccccc1)C(CCCCCCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O.
What is the InChIKey of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid?
The InChIKey is NUOVKXCIIUAJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N2O3/c1-16(17-9-5-4-6-10-17)19(24(30)31)11-7-2-3-8-12-28-15-22(29)18-13-20(25)23(27)21(26)14-18/h4-6,9-10,13-14,16,19,22,28-29H,2-3,7-8,11-12,15,27H2,1H3,(H,30,31).
What are the key properties of 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid?
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid has a molecular weight of 467.44 g/mol, XLogP of 5.65, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid is sourced from PubChem (CID 23352580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).