1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol

C17H19Cl2NO2 — CID 168639426

IUPAC1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol
SMILESCc1ccc(Oc2ccc(NCC(O)CCl)cc2Cl)c(C)c1
InChIInChI=1S/C17H19Cl2NO2/c1-11-3-5-16(12(2)7-11)22-17-6-4-13(8-15(17)19)20-10-14(21)9-18/h3-8,14,20-21H,9-10H2,1-2H3
InChIKeySLLDXBCJHUXADN-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.76
Rot. Bonds6

About 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol

1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol (PubChem CID 168639426) has the molecular formula C17H19Cl2NO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol
PubChem CID168639426
Molecular FormulaC17H19Cl2NO2
Molecular Weight340.25 g/mol
Exact Mass339.08
IUPAC Name1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol
SMILESCc1ccc(Oc2ccc(NCC(O)CCl)cc2Cl)c(C)c1
InChIInChI=1S/C17H19Cl2NO2/c1-11-3-5-16(12(2)7-11)22-17-6-4-13(8-15(17)19)20-10-14(21)9-18/h3-8,14,20-21H,9-10H2,1-2H3
InChIKeySLLDXBCJHUXADN-UHFFFAOYSA-N
XLogP4.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
CID 168596712
1-chloro-3-[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]propan-2-ol
CID 168639107
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
CID 60897977
1-chloro-3-[4-(3-chloro-2-fluorophenoxy)-3-fluoroanilino]propan-2-ol
CID 168637695
[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]methanol
CID 62673606
1-(3,4-dichloroanilino)-3-(4-methylphenyl)propan-2-ol
CID 102465163
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
3-(3-chloro-4-naphthalen-2-yloxyanilino)propane-1,2-diol
CID 168596365
5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide
CID 168637155
1,2-dichloro-4-[3-chloro-4-(2,4-dimethylphenoxy)phenoxy]benzene
CID 67893432
1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
CID 168638664
2-chloro-1-(2-chloro-4-methylphenoxy)ethanol
CID 23046915

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol (CID 168639426) is 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol is Cc1ccc(Oc2ccc(NCC(O)CCl)cc2Cl)c(C)c1.
What is the InChIKey of 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol?
The InChIKey is SLLDXBCJHUXADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO2/c1-11-3-5-16(12(2)7-11)22-17-6-4-13(8-15(17)19)20-10-14(21)9-18/h3-8,14,20-21H,9-10H2,1-2H3.
What are the key properties of 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol?
1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol has a molecular weight of 340.25 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol is sourced from PubChem (CID 168639426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).