4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol

C18H22BrNO — CID 43203242

IUPAC4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
SMILESCCC(NC(C)c1ccccc1C)c1cc(Br)ccc1O
InChIInChI=1S/C18H22BrNO/c1-4-17(16-11-14(19)9-10-18(16)21)20-13(3)15-8-6-5-7-12(15)2/h5-11,13,17,20-21H,4H2,1-3H3
InChIKeyKGEJKSCVFITHHL-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.27
Rot. Bonds5

About 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol

4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol (PubChem CID 43203242) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
PubChem CID43203242
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
SMILESCCC(NC(C)c1ccccc1C)c1cc(Br)ccc1O
InChIInChI=1S/C18H22BrNO/c1-4-17(16-11-14(19)9-10-18(16)21)20-13(3)15-8-6-5-7-12(15)2/h5-11,13,17,20-21H,4H2,1-3H3
InChIKeyKGEJKSCVFITHHL-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.27
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

2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
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4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
CID 113376022
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
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CID 63448408
1-(2,4-dibromophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]ethanamine
CID 81375703
4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
CID 81386831
4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
CID 79090589
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol (CID 43203242) is 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol is CCC(NC(C)c1ccccc1C)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol?
The InChIKey is KGEJKSCVFITHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-17(16-11-14(19)9-10-18(16)21)20-13(3)15-8-6-5-7-12(15)2/h5-11,13,17,20-21H,4H2,1-3H3.
What are the key properties of 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol?
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol has a molecular weight of 348.28 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol is sourced from PubChem (CID 43203242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).