2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol

C12H18ClNO4 — CID 65314255

IUPAC2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
SMILESOCC(CO)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO4/c13-9-1-3-12(4-2-9)18-8-11(17)5-14-10(6-15)7-16/h1-4,10-11,14-17H,5-8H2
InChIKeyJBRHDQAENNUMLZ-UHFFFAOYSA-N
MW275.73 g/mol
LogP0.02
Rot. Bonds8

About 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol

2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol (PubChem CID 65314255) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
PubChem CID65314255
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
SMILESOCC(CO)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO4/c13-9-1-3-12(4-2-9)18-8-11(17)5-14-10(6-15)7-16/h1-4,10-11,14-17H,5-8H2
InChIKeyJBRHDQAENNUMLZ-UHFFFAOYSA-N
XLogP0.02
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol
CID 106024294
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
CID 41474772
1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
CID 114416810
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938620
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
[3-(4-chlorophenoxy)-2-hydroxypropyl]urea
CID 14685227
1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635716
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
1-(4-chlorophenoxy)-3-[(2-chlorophenyl)methylamino]propan-2-ol
CID 60635463
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
1-(4-chlorophenoxy)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840500

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol (CID 65314255) is 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol is OCC(CO)NCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol?
The InChIKey is JBRHDQAENNUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4/c13-9-1-3-12(4-2-9)18-8-11(17)5-14-10(6-15)7-16/h1-4,10-11,14-17H,5-8H2.
What are the key properties of 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol?
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol has a molecular weight of 275.73 g/mol, XLogP of 0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol is sourced from PubChem (CID 65314255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).