4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol

C15H13Br2Cl2NO — CID 63425315

IUPAC4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
SMILESCCC(Nc1c(Cl)cc(Br)cc1Cl)c1cc(Br)ccc1O
InChIInChI=1S/C15H13Br2Cl2NO/c1-2-13(10-5-8(16)3-4-14(10)21)20-15-11(18)6-9(17)7-12(15)19/h3-7,13,20-21H,2H2,1H3
InChIKeyVBFYVDGBKMTABF-UHFFFAOYSA-N
MW453.99 g/mol
LogP6.79
Rot. Bonds4

About 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol

4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol (PubChem CID 63425315) has the molecular formula C15H13Br2Cl2NO and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
PubChem CID63425315
Molecular FormulaC15H13Br2Cl2NO
Molecular Weight453.99 g/mol
Exact Mass450.87
IUPAC Name4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
SMILESCCC(Nc1c(Cl)cc(Br)cc1Cl)c1cc(Br)ccc1O
InChIInChI=1S/C15H13Br2Cl2NO/c1-2-13(10-5-8(16)3-4-14(10)21)20-15-11(18)6-9(17)7-12(15)19/h3-7,13,20-21H,2H2,1H3
InChIKeyVBFYVDGBKMTABF-UHFFFAOYSA-N
XLogP6.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 43126610
4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
CID 63448408
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
4-bromo-2,6-dichloro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43773726
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
CID 43110575

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol (CID 63425315) is 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol is CCC(Nc1c(Cl)cc(Br)cc1Cl)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol?
The InChIKey is VBFYVDGBKMTABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2Cl2NO/c1-2-13(10-5-8(16)3-4-14(10)21)20-15-11(18)6-9(17)7-12(15)19/h3-7,13,20-21H,2H2,1H3.
What are the key properties of 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol?
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol has a molecular weight of 453.99 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol is sourced from PubChem (CID 63425315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).