1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol

C14H20Cl3NO3 — CID 60896346

IUPAC1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol
SMILESCC(C)OCCOCC(O)CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H20Cl3NO3/c1-9(2)21-4-3-20-8-10(19)7-18-14-6-12(16)11(15)5-13(14)17/h5-6,9-10,18-19H,3-4,7-8H2,1-2H3
InChIKeyMRMNJUIJGNMQAJ-UHFFFAOYSA-N
MW356.68 g/mol
LogP3.86
Rot. Bonds9

About 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol

1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol (PubChem CID 60896346) has the molecular formula C14H20Cl3NO3 and a molecular weight of 356.68 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol
PubChem CID60896346
Molecular FormulaC14H20Cl3NO3
Molecular Weight356.68 g/mol
Exact Mass355.05
IUPAC Name1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol
SMILESCC(C)OCCOCC(O)CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H20Cl3NO3/c1-9(2)21-4-3-20-8-10(19)7-18-14-6-12(16)11(15)5-13(14)17/h5-6,9-10,18-19H,3-4,7-8H2,1-2H3
InChIKeyMRMNJUIJGNMQAJ-UHFFFAOYSA-N
XLogP3.86
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60897921
1-(2-bromo-6-chloro-4-fluoroanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 107611301
1-(4-propan-2-ylanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60896578
1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 79769591
1-(2-chloro-5-iodoanilino)-3-propan-2-yloxypropan-2-ol
CID 113442189
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 81355790
1-[3-(dimethylamino)anilino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 115377776
1-(2-butoxyethoxy)-3-(2-chloro-5-fluoroanilino)propan-2-ol
CID 107528089
1-(ethoxyamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60702644
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
1-(2-chloro-5-iodoanilino)-3-(2-methylpropoxy)propan-2-ol
CID 114259977
1-(2,5-dichloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989019

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol?
The IUPAC name of 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol (CID 60896346) is 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol.
What is the SMILES notation for 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol?
The canonical SMILES for 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol is CC(C)OCCOCC(O)CNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol?
The InChIKey is MRMNJUIJGNMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3NO3/c1-9(2)21-4-3-20-8-10(19)7-18-14-6-12(16)11(15)5-13(14)17/h5-6,9-10,18-19H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol?
1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol has a molecular weight of 356.68 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol is sourced from PubChem (CID 60896346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).