1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol

C20H29Cl2N3O2S — CID 19876753

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol
SMILESCc1nc(CCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)cs1
InChIInChI=1S/C20H29Cl2N3O2S/c1-14-25-16(13-28-14)6-9-27-8-5-3-2-4-7-24-12-19(26)15-10-17(21)20(23)18(22)11-15/h10-11,13,19,24,26H,2-9,12,23H2,1H3
InChIKeyFJMKRGAAOLFGMG-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.78
Rot. Bonds13

About 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol

1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol (PubChem CID 19876753) has the molecular formula C20H29Cl2N3O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol
PubChem CID19876753
Molecular FormulaC20H29Cl2N3O2S
Molecular Weight446.44 g/mol
Exact Mass445.14
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol
SMILESCc1nc(CCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)cs1
InChIInChI=1S/C20H29Cl2N3O2S/c1-14-25-16(13-28-14)6-9-27-8-5-3-2-4-7-24-12-19(26)15-10-17(21)20(23)18(22)11-15/h10-11,13,19,24,26H,2-9,12,23H2,1H3
InChIKeyFJMKRGAAOLFGMG-UHFFFAOYSA-N
XLogP4.78
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid
CID 6446658
ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate
CID 19854796
2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol
CID 14210576
2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid
CID 19854811
1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol
CID 19996127
1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-3-ylethoxy)hexylamino]ethanol;(E)-but-2-enedioic acid
CID 158752133
1-(4-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethanol
CID 106045212
2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
CID 23352639
1-(2-amino-3,5-dichlorophenyl)-2-[6-[3-(6-methoxynaphthalen-2-yl)propoxy]hexylamino]ethanol
CID 70397332
1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride
CID 71314895
N-(2-butoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045200
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94172228

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol (CID 19876753) is 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol is Cc1nc(CCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)cs1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol?
The InChIKey is FJMKRGAAOLFGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O2S/c1-14-25-16(13-28-14)6-9-27-8-5-3-2-4-7-24-12-19(26)15-10-17(21)20(23)18(22)11-15/h10-11,13,19,24,26H,2-9,12,23H2,1H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol?
1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol has a molecular weight of 446.44 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol is sourced from PubChem (CID 19876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).