4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol

C16H16Cl4N2O2 — CID 10431669

IUPAC4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol
SMILESCCN[C@H](c1c(Cl)cc(O)cc1Cl)[C@@H](N)c1c(Cl)cc(O)cc1Cl
InChIInChI=1S/C16H16Cl4N2O2/c1-2-22-16(14-11(19)5-8(24)6-12(14)20)15(21)13-9(17)3-7(23)4-10(13)18/h3-6,15-16,22-24H,2,21H2,1H3/t15-,16+/m0/s1
InChIKeyNXHGKFSQHJNLFL-JKSUJKDBSA-N
MW410.13 g/mol
LogP5.06
Rot. Bonds5

About 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol

4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol (PubChem CID 10431669) has the molecular formula C16H16Cl4N2O2 and a molecular weight of 410.13 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol
PubChem CID10431669
Molecular FormulaC16H16Cl4N2O2
Molecular Weight410.13 g/mol
Exact Mass408.00
IUPAC Name4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol
SMILESCCN[C@H](c1c(Cl)cc(O)cc1Cl)[C@@H](N)c1c(Cl)cc(O)cc1Cl
InChIInChI=1S/C16H16Cl4N2O2/c1-2-22-16(14-11(19)5-8(24)6-12(14)20)15(21)13-9(17)3-7(23)4-10(13)18/h3-6,15-16,22-24H,2,21H2,1H3/t15-,16+/m0/s1
InChIKeyNXHGKFSQHJNLFL-JKSUJKDBSA-N
XLogP5.06
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.13
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol with MolForge

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Related Compounds

3,5-dichloro-4-[(1S,2S)-1,2-diamino-2-(2,6-dichloro-4-hydroxyphenyl)ethyl]phenol
CID 102369727
3,5-dichloro-4-(1,2-diaminoethyl)phenol;platinum(2+);diiodide
CID 10100974
3,5-dichloro-4-(1,2-diaminoethyl)phenol
CID 10100975
1,2-bis(3,5-dichlorophenyl)-N,N'-diethylethane-1,2-diamine;dihydrochloride
CID 45259637
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
1-(2-chloro-4,5-dimethylphenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 113319465
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dichlorophenol;hydrochloride
CID 171265912
4-butoxy-3,5-dichlorophenol
CID 91234331
1-(2-chlorophenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 115801757
1-(3,4-dichlorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 43492837
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol (CID 10431669) is 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol is CCN[C@H](c1c(Cl)cc(O)cc1Cl)[C@@H](N)c1c(Cl)cc(O)cc1Cl.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol?
The InChIKey is NXHGKFSQHJNLFL-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H16Cl4N2O2/c1-2-22-16(14-11(19)5-8(24)6-12(14)20)15(21)13-9(17)3-7(23)4-10(13)18/h3-6,15-16,22-24H,2,21H2,1H3/t15-,16+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol?
4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol has a molecular weight of 410.13 g/mol, XLogP of 5.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-(2,6-dichloro-4-hydroxyphenyl)-2-(ethylamino)ethyl]-3,5-dichlorophenol is sourced from PubChem (CID 10431669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).