1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol

C14H22ClNO3 — CID 63988427

IUPAC1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1ccc(Cl)cc1[C@@H](C)N
InChIInChI=1S/C14H22ClNO3/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9-10,12,17H,7-8,16H2,1-3H3/t10-,12?/m1/s1
InChIKeyDEZJJONKQCDGOQ-RWANSRKNSA-N
MW287.79 g/mol
LogP2.52
Rot. Bonds7

About 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol

1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 63988427) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID63988427
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1ccc(Cl)cc1[C@@H](C)N
InChIInChI=1S/C14H22ClNO3/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9-10,12,17H,7-8,16H2,1-3H3/t10-,12?/m1/s1
InChIKeyDEZJJONKQCDGOQ-RWANSRKNSA-N
XLogP2.52
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]-3-ethoxypropan-2-ol
CID 78954626
1-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988845
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991081
6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine
CID 78933106
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987177
(2R)-1-(2-chloro-4-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 97085392
1-(2-chloro-4-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 71943765
1-[5-chloro-2-(ethoxymethoxy)phenyl]ethanamine
CID 65369844
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol (CID 63988427) is 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)COc1ccc(Cl)cc1[C@@H](C)N.
What is the InChIKey of 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is DEZJJONKQCDGOQ-RWANSRKNSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9-10,12,17H,7-8,16H2,1-3H3/t10-,12?/m1/s1.
What are the key properties of 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol?
1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 287.79 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63988427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).