4-bromo-2-(3-phenylpropoxy)benzonitrile

C16H14BrNO — CID 114902467

IUPAC4-bromo-2-(3-phenylpropoxy)benzonitrile
SMILESN#Cc1ccc(Br)cc1OCCCc1ccccc1
InChIInChI=1S/C16H14BrNO/c17-15-9-8-14(12-18)16(11-15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeySOAQJVVGGSBIIO-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.33
Rot. Bonds5

About 4-bromo-2-(3-phenylpropoxy)benzonitrile

4-bromo-2-(3-phenylpropoxy)benzonitrile (PubChem CID 114902467) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-2-(3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-phenylpropoxy)benzonitrile
PubChem CID114902467
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name4-bromo-2-(3-phenylpropoxy)benzonitrile
SMILESN#Cc1ccc(Br)cc1OCCCc1ccccc1
InChIInChI=1S/C16H14BrNO/c17-15-9-8-14(12-18)16(11-15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeySOAQJVVGGSBIIO-UHFFFAOYSA-N
XLogP4.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-2-(3-phenylpropoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-bromo-2-(2-propan-2-yloxyethoxy)benzonitrile
CID 114902335
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
5-bromo-2-[2-(4-fluorophenyl)ethoxy]benzonitrile
CID 135207001
4-bromo-2-(4-butylphenoxy)benzonitrile
CID 114902523
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-phenylpropoxy)benzonitrile?
The IUPAC name of 4-bromo-2-(3-phenylpropoxy)benzonitrile (CID 114902467) is 4-bromo-2-(3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-phenylpropoxy)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-phenylpropoxy)benzonitrile is N#Cc1ccc(Br)cc1OCCCc1ccccc1.
What is the InChIKey of 4-bromo-2-(3-phenylpropoxy)benzonitrile?
The InChIKey is SOAQJVVGGSBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-15-9-8-14(12-18)16(11-15)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 4-bromo-2-(3-phenylpropoxy)benzonitrile?
4-bromo-2-(3-phenylpropoxy)benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 114902467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).