4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol

C17H20BrNO2 — CID 43100870

IUPAC4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
SMILESCCOc1ccc(NC(CC)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H20BrNO2/c1-3-16(15-11-12(18)5-10-17(15)20)19-13-6-8-14(9-7-13)21-4-2/h5-11,16,19-20H,3-4H2,1-2H3
InChIKeyXLJLPYOWWNNQCA-UHFFFAOYSA-N
MW350.26 g/mol
LogP5.12
Rot. Bonds6

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

4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol (PubChem CID 43100870) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
PubChem CID43100870
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
SMILESCCOc1ccc(NC(CC)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H20BrNO2/c1-3-16(15-11-12(18)5-10-17(15)20)19-13-6-8-14(9-7-13)21-4-2/h5-11,16,19-20H,3-4H2,1-2H3
InChIKeyXLJLPYOWWNNQCA-UHFFFAOYSA-N
XLogP5.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
CID 107803859
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
4-bromo-2-[1-(3-ethylanilino)propyl]phenol
CID 43105601
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-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 63425315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol (CID 43100870) is 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol is CCOc1ccc(NC(CC)c2cc(Br)ccc2O)cc1.
What is the InChIKey of 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol?
The InChIKey is XLJLPYOWWNNQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-16(15-11-12(18)5-10-17(15)20)19-13-6-8-14(9-7-13)21-4-2/h5-11,16,19-20H,3-4H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol?
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol has a molecular weight of 350.26 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol is sourced from PubChem (CID 43100870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).