1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol

C15H22BrCl2NO2 — CID 107788952

IUPAC1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
SMILESCCCCCCOCC(O)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C15H22BrCl2NO2/c1-2-3-4-5-8-21-10-11(20)9-19-13-7-6-12(16)14(17)15(13)18/h6-7,11,19-20H,2-5,8-10H2,1H3
InChIKeyYIVAQBJVBQDZGH-UHFFFAOYSA-N
MW399.16 g/mol
LogP5.13
Rot. Bonds10

About 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol

1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol (PubChem CID 107788952) has the molecular formula C15H22BrCl2NO2 and a molecular weight of 399.16 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
PubChem CID107788952
Molecular FormulaC15H22BrCl2NO2
Molecular Weight399.16 g/mol
Exact Mass397.02
IUPAC Name1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
SMILESCCCCCCOCC(O)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C15H22BrCl2NO2/c1-2-3-4-5-8-21-10-11(20)9-19-13-7-6-12(16)14(17)15(13)18/h6-7,11,19-20H,2-5,8-10H2,1H3
InChIKeyYIVAQBJVBQDZGH-UHFFFAOYSA-N
XLogP5.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.16
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 107788923
1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60910056
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-(2-butoxyethoxy)-3-(2,3-dichloroanilino)propan-2-ol
CID 60899614
1-(5-chloro-2-methoxyanilino)-3-hexoxypropan-2-ol
CID 60897922
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
CID 155231365
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol?
The IUPAC name of 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol (CID 107788952) is 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol?
The canonical SMILES for 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol is CCCCCCOCC(O)CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol?
The InChIKey is YIVAQBJVBQDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrCl2NO2/c1-2-3-4-5-8-21-10-11(20)9-19-13-7-6-12(16)14(17)15(13)18/h6-7,11,19-20H,2-5,8-10H2,1H3.
What are the key properties of 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol?
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol has a molecular weight of 399.16 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol is sourced from PubChem (CID 107788952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).