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

C18H21Cl2NO2 — CID 2725828

IUPAC1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
SMILESCC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2NO2/c1-12(2)13-3-5-14(6-4-13)21-10-15(22)11-23-16-7-8-17(19)18(20)9-16/h3-9,12,15,21-22H,10-11H2,1-2H3
InChIKeyIPAWNNOSYAIVDS-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.97
Rot. Bonds7

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

1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol (PubChem CID 2725828) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
PubChem CID2725828
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC Name1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol
SMILESCC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2NO2/c1-12(2)13-3-5-14(6-4-13)21-10-15(22)11-23-16-7-8-17(19)18(20)9-16/h3-9,12,15,21-22H,10-11H2,1-2H3
InChIKeyIPAWNNOSYAIVDS-UHFFFAOYSA-N
XLogP4.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenoxy)-3-(3,4-dichloroanilino)propan-2-ol
CID 63488455
1-(but-3-yn-2-ylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 114416471
1-(3,4-dichlorophenoxy)-3-(2-methylpropoxyamino)propan-2-ol
CID 82715506
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
4-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
CID 106146498
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160479

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol (CID 2725828) is 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol is CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol?
The InChIKey is IPAWNNOSYAIVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO2/c1-12(2)13-3-5-14(6-4-13)21-10-15(22)11-23-16-7-8-17(19)18(20)9-16/h3-9,12,15,21-22H,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol?
1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol has a molecular weight of 354.28 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-(4-propan-2-ylanilino)propan-2-ol is sourced from PubChem (CID 2725828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).