2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol

C15H14BrCl2NO — CID 107788052

IUPAC2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
SMILESCCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccccc1O
InChIInChI=1S/C15H14BrCl2NO/c1-2-11(9-5-3-4-6-13(9)20)19-12-8-7-10(16)14(17)15(12)18/h3-8,11,19-20H,2H2,1H3
InChIKeyASPOUGGVXVZVPE-UHFFFAOYSA-N
MW375.09 g/mol
LogP6.02
Rot. Bonds4

About 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol

2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol (PubChem CID 107788052) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
PubChem CID107788052
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
SMILESCCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccccc1O
InChIInChI=1S/C15H14BrCl2NO/c1-2-11(9-5-3-4-6-13(9)20)19-12-8-7-10(16)14(17)15(12)18/h3-8,11,19-20H,2H2,1H3
InChIKeyASPOUGGVXVZVPE-UHFFFAOYSA-N
XLogP6.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631
2-[1-(2-chloro-4-fluoroanilino)propyl]phenol
CID 43150463
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767
4-bromo-2,3-dichloro-N-pentan-3-ylaniline
CID 107788059
2-[1-(3-chloro-2-methylanilino)propyl]phenol
CID 43101368
4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
CID 107787553
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
2-[1-(methylamino)propyl]phenol
CID 12862798
2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122748
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
2-[1-[4-(dimethylamino)-2-methylanilino]propyl]phenol
CID 43676976

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol?
The IUPAC name of 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol (CID 107788052) is 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol.
What is the SMILES notation for 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol?
The canonical SMILES for 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol is CCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccccc1O.
What is the InChIKey of 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol?
The InChIKey is ASPOUGGVXVZVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-2-11(9-5-3-4-6-13(9)20)19-12-8-7-10(16)14(17)15(12)18/h3-8,11,19-20H,2H2,1H3.
What are the key properties of 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol?
2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol has a molecular weight of 375.09 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol is sourced from PubChem (CID 107788052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).