1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol

C13H20ClNO3 — CID 78954626

IUPAC1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol
SMILESCCOCC(O)COc1ccc(Cl)cc1[C@H](C)N
InChIInChI=1S/C13H20ClNO3/c1-3-17-7-11(16)8-18-13-5-4-10(14)6-12(13)9(2)15/h4-6,9,11,16H,3,7-8,15H2,1-2H3/t9-,11?/m0/s1
InChIKeyJEESHYYKPZWGMI-FTNKSUMCSA-N
MW273.76 g/mol
LogP2.14
Rot. Bonds7

About 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol

1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol (PubChem CID 78954626) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol
PubChem CID78954626
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol
SMILESCCOCC(O)COc1ccc(Cl)cc1[C@H](C)N
InChIInChI=1S/C13H20ClNO3/c1-3-17-7-11(16)8-18-13-5-4-10(14)6-12(13)9(2)15/h4-6,9,11,16H,3,7-8,15H2,1-2H3/t9-,11?/m0/s1
InChIKeyJEESHYYKPZWGMI-FTNKSUMCSA-N
XLogP2.14
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988427
1-[5-chloro-2-(ethoxymethoxy)phenyl]ethanamine
CID 65369844
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanamine
CID 66044710
1-[5-chloro-2-(2-ethylhexoxy)phenyl]ethanamine
CID 63499413
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine
CID 78933106
1-[5-chloro-2-(3-ethoxypropoxy)phenyl]ethanol
CID 65175757
1-[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 62073872

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol?
The IUPAC name of 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol (CID 78954626) is 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol?
The canonical SMILES for 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol is CCOCC(O)COc1ccc(Cl)cc1[C@H](C)N.
What is the InChIKey of 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol?
The InChIKey is JEESHYYKPZWGMI-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-3-17-7-11(16)8-18-13-5-4-10(14)6-12(13)9(2)15/h4-6,9,11,16H,3,7-8,15H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol?
1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol has a molecular weight of 273.76 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol is sourced from PubChem (CID 78954626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).