1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride

C18H27Cl2N5O2S — CID 70448151

IUPAC1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
SMILESCc1ccc(Cl)c(OCC(O)CNC(C)(C)CSc2ccc(NN)nn2)c1.Cl
InChIInChI=1S/C18H26ClN5O2S.ClH/c1-12-4-5-14(19)15(8-12)26-10-13(25)9-21-18(2,3)11-27-17-7-6-16(22-20)23-24-17;/h4-8,13,21,25H,9-11,20H2,1-3H3,(H,22,23);1H
InChIKeyWWAXMOQOOVTLCF-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.05
Rot. Bonds10

About 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride

1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride (PubChem CID 70448151) has the molecular formula C18H27Cl2N5O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
PubChem CID70448151
Molecular FormulaC18H27Cl2N5O2S
Molecular Weight448.42 g/mol
Exact Mass447.13
IUPAC Name1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
SMILESCc1ccc(Cl)c(OCC(O)CNC(C)(C)CSc2ccc(NN)nn2)c1.Cl
InChIInChI=1S/C18H26ClN5O2S.ClH/c1-12-4-5-14(19)15(8-12)26-10-13(25)9-21-18(2,3)11-27-17-7-6-16(22-20)23-24-17;/h4-8,13,21,25H,9-11,20H2,1-3H3,(H,22,23);1H
InChIKeyWWAXMOQOOVTLCF-UHFFFAOYSA-N
XLogP3.05
TPSA105.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.05
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-chlorophenoxy)-3-[[1-[(6-hydrazinylpyridazin-3-yl)amino]-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288296
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281
3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
CID 10453448
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 70447903
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2,5-dichlorophenoxy)propan-2-ol
CID 10047785
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
1-[2-[(6-hydrazinylpyridazin-3-yl)sulfanylmethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70560397
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75505454
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2-propylphenoxy)propan-2-ol
CID 10023248

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride (CID 70448151) is 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride is Cc1ccc(Cl)c(OCC(O)CNC(C)(C)CSc2ccc(NN)nn2)c1.Cl.
What is the InChIKey of 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is WWAXMOQOOVTLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2S.ClH/c1-12-4-5-14(19)15(8-12)26-10-13(25)9-21-18(2,3)11-27-17-7-6-16(22-20)23-24-17;/h4-8,13,21,25H,9-11,20H2,1-3H3,(H,22,23);1H.
What are the key properties of 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 448.42 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 70448151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).