1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride

C19H25Cl2NO4 — CID 138960452

IUPAC1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
SMILESCOc1cccc(OC)c1OCC(O)CNC(C)c1cccc(Cl)c1.Cl
InChIInChI=1S/C19H24ClNO4.ClH/c1-13(14-6-4-7-15(20)10-14)21-11-16(22)12-25-19-17(23-2)8-5-9-18(19)24-3;/h4-10,13,16,21-22H,11-12H2,1-3H3;1H
InChIKeyCAYIICMMZWVIIN-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.87
Rot. Bonds9

About 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride

1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride (PubChem CID 138960452) has the molecular formula C19H25Cl2NO4 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
PubChem CID138960452
Molecular FormulaC19H25Cl2NO4
Molecular Weight402.32 g/mol
Exact Mass401.12
IUPAC Name1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
SMILESCOc1cccc(OC)c1OCC(O)CNC(C)c1cccc(Cl)c1.Cl
InChIInChI=1S/C19H24ClNO4.ClH/c1-13(14-6-4-7-15(20)10-14)21-11-16(22)12-25-19-17(23-2)8-5-9-18(19)24-3;/h4-10,13,16,21-22H,11-12H2,1-3H3;1H
InChIKeyCAYIICMMZWVIIN-UHFFFAOYSA-N
XLogP3.87
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chlorophenyl)ethylamino]-3-(2-methoxyphenoxy)propan-2-ol
CID 138960443
1-[1-(3-chlorophenyl)ethylamino]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 138960501
1-[1-(3-chlorophenyl)ethylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 138960502
1-[1-(3-chlorophenyl)ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 112768282
1-[1-(3-chlorophenyl)ethylamino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138960420
1-[1-(3-chlorophenyl)ethylamino]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 138960435
1-(4-bromophenoxy)-3-[1-(3-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960458
1-(3-chlorophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 60632879
1-(2,6-dimethoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol
CID 138959128
1-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 81370810
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
(2S)-1-(2,4-dichlorophenoxy)-3-[[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 31580914

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride (CID 138960452) is 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride is COc1cccc(OC)c1OCC(O)CNC(C)c1cccc(Cl)c1.Cl.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride?
The InChIKey is CAYIICMMZWVIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4.ClH/c1-13(14-6-4-7-15(20)10-14)21-11-16(22)12-25-19-17(23-2)8-5-9-18(19)24-3;/h4-10,13,16,21-22H,11-12H2,1-3H3;1H.
What are the key properties of 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride?
1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride has a molecular weight of 402.32 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethylamino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).