1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol

C13H19Cl2NO3 — CID 82715506

IUPAC1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
SMILESCC(C)CONCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO3/c1-9(2)7-19-16-6-10(17)8-18-11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3
InChIKeyQUPGBMMVYPEQRE-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.91
Rot. Bonds8

About 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol

1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol (PubChem CID 82715506) has the molecular formula C13H19Cl2NO3 and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
PubChem CID82715506
Molecular FormulaC13H19Cl2NO3
Molecular Weight308.20 g/mol
Exact Mass307.07
IUPAC Name1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
SMILESCC(C)CONCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO3/c1-9(2)7-19-16-6-10(17)8-18-11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3
InChIKeyQUPGBMMVYPEQRE-UHFFFAOYSA-N
XLogP2.91
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenoxy)-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
CID 82721381
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
CID 2725828
1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 114416471
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
1-(3,4-dichlorophenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713365

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol (CID 82715506) is 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol is CC(C)CONCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol?
The InChIKey is QUPGBMMVYPEQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO3/c1-9(2)7-19-16-6-10(17)8-18-11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol?
1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol has a molecular weight of 308.20 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol is sourced from PubChem (CID 82715506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).