1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride

C18H22Cl3NO2 — CID 138960404

IUPAC1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CNC(C)c2ccc(Cl)cc2)c(Cl)c1.Cl
InChIInChI=1S/C18H21Cl2NO2.ClH/c1-12-3-8-18(17(20)9-12)23-11-16(22)10-21-13(2)14-4-6-15(19)7-5-14;/h3-9,13,16,21-22H,10-11H2,1-2H3;1H
InChIKeyJDWQFDWWVADVRZ-UHFFFAOYSA-N
MW390.74 g/mol
LogP4.81
Rot. Bonds7

About 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride

1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride (PubChem CID 138960404) has the molecular formula C18H22Cl3NO2 and a molecular weight of 390.74 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
PubChem CID138960404
Molecular FormulaC18H22Cl3NO2
Molecular Weight390.74 g/mol
Exact Mass389.07
IUPAC Name1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CNC(C)c2ccc(Cl)cc2)c(Cl)c1.Cl
InChIInChI=1S/C18H21Cl2NO2.ClH/c1-12-3-8-18(17(20)9-12)23-11-16(22)10-21-13(2)14-4-6-15(19)7-5-14;/h3-9,13,16,21-22H,10-11H2,1-2H3;1H
InChIKeyJDWQFDWWVADVRZ-UHFFFAOYSA-N
XLogP4.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.74
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285
1-(2,4-dichlorophenoxy)-3-[1-(4-methylphenyl)propylamino]propan-2-ol;hydrochloride
CID 138960076
(2S)-1-(2,4-dichlorophenoxy)-3-[[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 31580914
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(4-chloro-2-methylphenoxy)-3-[1-(4-ethylphenyl)ethylamino]propan-2-ol;hydrochloride
CID 138958863
1-[1-(3-chlorophenyl)ethylamino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138960420
1-[1-(4-chlorophenyl)ethylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 138960352
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-(2-tert-butyl-4-methylphenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 23804578
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 34065364

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride (CID 138960404) is 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride is Cc1ccc(OCC(O)CNC(C)c2ccc(Cl)cc2)c(Cl)c1.Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
The InChIKey is JDWQFDWWVADVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO2.ClH/c1-12-3-8-18(17(20)9-12)23-11-16(22)10-21-13(2)14-4-6-15(19)7-5-14;/h3-9,13,16,21-22H,10-11H2,1-2H3;1H.
What are the key properties of 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride?
1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride has a molecular weight of 390.74 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 138960404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).