3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile

C16H15BrN2O — CID 43194419

IUPAC3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
SMILESCCC(Nc1cccc(C#N)c1)c1cc(Br)ccc1O
InChIInChI=1S/C16H15BrN2O/c1-2-15(14-9-12(17)6-7-16(14)20)19-13-5-3-4-11(8-13)10-18/h3-9,15,19-20H,2H2,1H3
InChIKeyRWVYAGVTXGCWRI-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.59
Rot. Bonds4

About 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile

3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile (PubChem CID 43194419) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
PubChem CID43194419
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
SMILESCCC(Nc1cccc(C#N)c1)c1cc(Br)ccc1O
InChIInChI=1S/C16H15BrN2O/c1-2-15(14-9-12(17)6-7-16(14)20)19-13-5-3-4-11(8-13)10-18/h3-9,15,19-20H,2H2,1H3
InChIKeyRWVYAGVTXGCWRI-UHFFFAOYSA-N
XLogP4.59
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-(3-ethylanilino)propyl]phenol
CID 43105601
4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
CID 107803859
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
3-[1-(4-ethylphenyl)propylamino]benzonitrile
CID 43309948
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
CID 43687860
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile?
The IUPAC name of 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile (CID 43194419) is 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile.
What is the SMILES notation for 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile?
The canonical SMILES for 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile is CCC(Nc1cccc(C#N)c1)c1cc(Br)ccc1O.
What is the InChIKey of 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile?
The InChIKey is RWVYAGVTXGCWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-2-15(14-9-12(17)6-7-16(14)20)19-13-5-3-4-11(8-13)10-18/h3-9,15,19-20H,2H2,1H3.
What are the key properties of 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile?
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile is sourced from PubChem (CID 43194419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).