3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile

C16H15BrN2O — CID 43722767

IUPAC3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Br)c1ccccc1O
InChIInChI=1S/C16H15BrN2O/c1-2-14(12-5-3-4-6-16(12)20)19-15-8-7-11(10-18)9-13(15)17/h3-9,14,19-20H,2H2,1H3
InChIKeySFFTUBKDXABFDV-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.59
Rot. Bonds4

About 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile

3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile (PubChem CID 43722767) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
PubChem CID43722767
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Br)c1ccccc1O
InChIInChI=1S/C16H15BrN2O/c1-2-14(12-5-3-4-6-16(12)20)19-15-8-7-11(10-18)9-13(15)17/h3-9,14,19-20H,2H2,1H3
InChIKeySFFTUBKDXABFDV-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

3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
CID 107788052
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile
CID 43722768
2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile (CID 43722767) is 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile is CCC(Nc1ccc(C#N)cc1Br)c1ccccc1O.
What is the InChIKey of 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile?
The InChIKey is SFFTUBKDXABFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-2-14(12-5-3-4-6-16(12)20)19-15-8-7-11(10-18)9-13(15)17/h3-9,14,19-20H,2H2,1H3.
What are the key properties of 3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile?
3-bromo-4-[1-(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-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile is sourced from PubChem (CID 43722767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).