1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol

C15H22BrCl2NO2 — CID 107788923

IUPAC1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C15H22BrCl2NO2/c1-10(2)4-3-7-21-9-11(20)8-19-13-6-5-12(16)14(17)15(13)18/h5-6,10-11,19-20H,3-4,7-9H2,1-2H3
InChIKeyJMHNKOIXROMVTL-UHFFFAOYSA-N
MW399.16 g/mol
LogP4.98
Rot. Bonds9

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

1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 107788923) 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-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID107788923
Molecular FormulaC15H22BrCl2NO2
Molecular Weight399.16 g/mol
Exact Mass397.02
IUPAC Name1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C15H22BrCl2NO2/c1-10(2)4-3-7-21-9-11(20)8-19-13-6-5-12(16)14(17)15(13)18/h5-6,10-11,19-20H,3-4,7-9H2,1-2H3
InChIKeyJMHNKOIXROMVTL-UHFFFAOYSA-N
XLogP4.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.16
LogP ≤ 54.98
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-hexoxypropan-2-ol
CID 107788952
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902815
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900257
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
3-(4-bromo-2,3-dichloroanilino)-2-methylpropan-1-ol
CID 104589244
1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
CID 60632996
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
1-(2,4-dibromoanilino)-3-(2-methylpropoxy)propan-2-ol
CID 54953370
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol (CID 107788923) is 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is JMHNKOIXROMVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrCl2NO2/c1-10(2)4-3-7-21-9-11(20)8-19-13-6-5-12(16)14(17)15(13)18/h5-6,10-11,19-20H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 399.16 g/mol, XLogP of 4.98, 9 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-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 107788923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).