(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol

C12H15Cl2NO2 — CID 2114447

IUPAC(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
SMILESC=CCNC[C@H](O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-2-5-15-7-10(16)8-17-12-6-9(13)3-4-11(12)14/h2-4,6,10,15-16H,1,5,7-8H2/t10-/m0/s1
InChIKeyYSHATYIYDGLWRA-JTQLQIEISA-N
MW276.16 g/mol
LogP2.51
Rot. Bonds7

About (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol

(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol (PubChem CID 2114447) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
PubChem CID2114447
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
SMILESC=CCNC[C@H](O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-2-5-15-7-10(16)8-17-12-6-9(13)3-4-11(12)14/h2-4,6,10,15-16H,1,5,7-8H2/t10-/m0/s1
InChIKeyYSHATYIYDGLWRA-JTQLQIEISA-N
XLogP2.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 3542105
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
methyl 2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60649077
3-[[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111839
1-(2,5-dichlorophenoxy)-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633675
2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909766
[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]azanium
CID 9159109
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-(prop-2-enylamino)-3-pyrimidin-2-yloxypropan-2-ol
CID 70545011
1-(2,5-dichlorophenoxy)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propan-2-ol
CID 61014593
1-(2,5-dichlorophenoxy)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propan-2-ol
CID 106398329
1-(2,5-dichlorophenoxy)-3-[1-(dimethylamino)propan-2-ylamino]propan-2-ol
CID 82939369

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol?
The IUPAC name of (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol (CID 2114447) is (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol is C=CCNC[C@H](O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol?
The InChIKey is YSHATYIYDGLWRA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-2-5-15-7-10(16)8-17-12-6-9(13)3-4-11(12)14/h2-4,6,10,15-16H,1,5,7-8H2/t10-/m0/s1.
What are the key properties of (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol?
(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol has a molecular weight of 276.16 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol is sourced from PubChem (CID 2114447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).