2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol

C31H43ClN2O5 — CID 69460593

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
SMILESCCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1.NC(CO)(CO)CO
InChIInChI=1S/C27H32ClNO2.C4H11NO3/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22;5-4(1-6,2-7)3-8/h6-17,30H,4-5,18-20H2,1-3H3;6-8H,1-3,5H2
InChIKeySJYQJLUKIDXFLH-UHFFFAOYSA-N
MW559.15 g/mol
LogP3.51
Rot. Bonds13

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol (PubChem CID 69460593) has the molecular formula C31H43ClN2O5 and a molecular weight of 559.15 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
PubChem CID69460593
Molecular FormulaC31H43ClN2O5
Molecular Weight559.15 g/mol
Exact Mass558.29
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol
SMILESCCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1.NC(CO)(CO)CO
InChIInChI=1S/C27H32ClNO2.C4H11NO3/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22;5-4(1-6,2-7)3-8/h6-17,30H,4-5,18-20H2,1-3H3;6-8H,1-3,5H2
InChIKeySJYQJLUKIDXFLH-UHFFFAOYSA-N
XLogP3.51
TPSA119.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.15
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)-1-phenylethanol
CID 21128725
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
(2S)-1-(4-chlorophenyl)-2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ol
CID 125466418
3-[4-[2-(diethylamino)ethoxy]phenyl]pentan-3-amine
CID 138678165
2-[4-[2-(diethylamino)ethoxy]phenyl]ethanamine
CID 10752321
2-[4-[3-(4-chlorophenyl)-5-phenylphenyl]phenoxy]-N,N-diethylethanamine
CID 160547333
N'-[2-(4-chlorophenoxy)ethyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79667626
2-(diethylamino)ethyl 2-(4-methylphenoxy)acetate
CID 76852280
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
3-[3-(4-chlorophenoxy)propyl-ethylamino]propan-1-ol
CID 115666232
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
1-cyclohepta-1,3-dien-1-yl-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanol
CID 123292975

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol (CID 69460593) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol is CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol?
The InChIKey is SJYQJLUKIDXFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO2.C4H11NO3/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22;5-4(1-6,2-7)3-8/h6-17,30H,4-5,18-20H2,1-3H3;6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol has a molecular weight of 559.15 g/mol, XLogP of 3.51, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 69460593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).