2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate

C20H26ClNO4 — CID 70472638

IUPAC2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
SMILESCCCc1ccc(OCC(=O)OC)cc1.NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C12H16O3.C8H10ClNO/c1-3-4-10-5-7-11(8-6-10)15-9-12(13)14-2;9-7-3-1-2-6(4-7)8(11)5-10/h5-8H,3-4,9H2,1-2H3;1-4,8,11H,5,10H2
InChIKeyPICYASBLTLBBAZ-UHFFFAOYSA-N
MW379.88 g/mol
LogP3.52
Rot. Bonds7

About 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate

2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate (PubChem CID 70472638) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate.

Molecular Properties

Compound Name2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
PubChem CID70472638
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
SMILESCCCc1ccc(OCC(=O)OC)cc1.NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C12H16O3.C8H10ClNO/c1-3-4-10-5-7-11(8-6-10)15-9-12(13)14-2;9-7-3-1-2-6(4-7)8(11)5-10/h5-8H,3-4,9H2,1-2H3;1-4,8,11H,5,10H2
InChIKeyPICYASBLTLBBAZ-UHFFFAOYSA-N
XLogP3.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 21276521
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
CID 21276519
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 70482601
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
CID 54032734

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate?
The IUPAC name of 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate (CID 70472638) is 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate.
What is the SMILES notation for 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate?
The canonical SMILES for 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate is CCCc1ccc(OCC(=O)OC)cc1.NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate?
The InChIKey is PICYASBLTLBBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C8H10ClNO/c1-3-4-10-5-7-11(8-6-10)15-9-12(13)14-2;9-7-3-1-2-6(4-7)8(11)5-10/h5-8H,3-4,9H2,1-2H3;1-4,8,11H,5,10H2.
What are the key properties of 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate?
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate has a molecular weight of 379.88 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate is sourced from PubChem (CID 70472638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).