1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride

C17H25Cl2N5O3 — CID 70466859

IUPAC1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride
SMILESCc1cccc(OCC(O)CNC(C)COc2ccc(NN)nn2)c1Cl.Cl
InChIInChI=1S/C17H24ClN5O3.ClH/c1-11-4-3-5-14(17(11)18)25-10-13(24)8-20-12(2)9-26-16-7-6-15(21-19)22-23-16;/h3-7,12-13,20,24H,8-10,19H2,1-2H3,(H,21,22);1H
InChIKeyJODHXUNPZAIQFA-UHFFFAOYSA-N
MW418.33 g/mol
LogP1.94
Rot. Bonds10

About 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride

1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride (PubChem CID 70466859) has the molecular formula C17H25Cl2N5O3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride
PubChem CID70466859
Molecular FormulaC17H25Cl2N5O3
Molecular Weight418.33 g/mol
Exact Mass417.13
IUPAC Name1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride
SMILESCc1cccc(OCC(O)CNC(C)COc2ccc(NN)nn2)c1Cl.Cl
InChIInChI=1S/C17H24ClN5O3.ClH/c1-11-4-3-5-14(17(11)18)25-10-13(24)8-20-12(2)9-26-16-7-6-15(21-19)22-23-16;/h3-7,12-13,20,24H,8-10,19H2,1-2H3,(H,21,22);1H
InChIKeyJODHXUNPZAIQFA-UHFFFAOYSA-N
XLogP1.94
TPSA114.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-methylphenoxy)-3-[[4-(6-chloropyridazin-3-yl)oxy-2-methylbutan-2-yl]amino]propan-2-ol
CID 10024779
1-(6-chloropyridazin-3-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 10014778
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
N-(6-hydrazinylpyridazin-3-yl)oxy-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]acetamide
CID 88659865
1-(2-chlorophenoxy)-3-[[1-[(6-hydrazinylpyridazin-3-yl)amino]-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288296
2-[3-[4-(6-chloropyridazin-3-yl)oxybutan-2-ylamino]-2-hydroxypropoxy]benzonitrile
CID 54495083
1-[2-[(6-hydrazinylpyridazin-3-yl)sulfanylmethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70560397
1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172
N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethyl]-N-(6-hydrazinylpyridazin-3-yl)oxyacetamide
CID 88659484
1-[4-(methylamino)butan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 54332913
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride (CID 70466859) is 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride is Cc1cccc(OCC(O)CNC(C)COc2ccc(NN)nn2)c1Cl.Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride?
The InChIKey is JODHXUNPZAIQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O3.ClH/c1-11-4-3-5-14(17(11)18)25-10-13(24)8-20-12(2)9-26-16-7-6-15(21-19)22-23-16;/h3-7,12-13,20,24H,8-10,19H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride?
1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride has a molecular weight of 418.33 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenoxy)-3-[1-(6-hydrazinylpyridazin-3-yl)oxypropan-2-ylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 70466859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).