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

C17H20BrNO — CID 43105601

IUPAC4-bromo-2-[1-(3-ethylanilino)propyl]phenol
SMILESCCc1cccc(NC(CC)c2cc(Br)ccc2O)c1
InChIInChI=1S/C17H20BrNO/c1-3-12-6-5-7-14(10-12)19-16(4-2)15-11-13(18)8-9-17(15)20/h5-11,16,19-20H,3-4H2,1-2H3
InChIKeyIIJZVTVTAPEHGR-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.28
Rot. Bonds5

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

4-bromo-2-[1-(3-ethylanilino)propyl]phenol (PubChem CID 43105601) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-2-[1-(3-ethylanilino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(3-ethylanilino)propyl]phenol
PubChem CID43105601
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-2-[1-(3-ethylanilino)propyl]phenol
SMILESCCc1cccc(NC(CC)c2cc(Br)ccc2O)c1
InChIInChI=1S/C17H20BrNO/c1-3-12-6-5-7-14(10-12)19-16(4-2)15-11-13(18)8-9-17(15)20/h5-11,16,19-20H,3-4H2,1-2H3
InChIKeyIIJZVTVTAPEHGR-UHFFFAOYSA-N
XLogP5.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.28
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

3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
CID 63448408
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
CID 43687860
4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
CID 43123237
2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
CID 107803859

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(3-ethylanilino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(3-ethylanilino)propyl]phenol (CID 43105601) is 4-bromo-2-[1-(3-ethylanilino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(3-ethylanilino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(3-ethylanilino)propyl]phenol is CCc1cccc(NC(CC)c2cc(Br)ccc2O)c1.
What is the InChIKey of 4-bromo-2-[1-(3-ethylanilino)propyl]phenol?
The InChIKey is IIJZVTVTAPEHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-12-6-5-7-14(10-12)19-16(4-2)15-11-13(18)8-9-17(15)20/h5-11,16,19-20H,3-4H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(3-ethylanilino)propyl]phenol?
4-bromo-2-[1-(3-ethylanilino)propyl]phenol has a molecular weight of 334.26 g/mol, XLogP of 5.28, 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-(3-ethylanilino)propyl]phenol is sourced from PubChem (CID 43105601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).