3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile

C14H10BrIN2 — CID 114001789

IUPAC3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C14H10BrIN2/c15-13-7-11(8-17)3-6-14(13)18-9-10-1-4-12(16)5-2-10/h1-7,18H,9H2
InChIKeyLPXWCBZLSNBDPZ-UHFFFAOYSA-N
MW413.06 g/mol
LogP4.54
Rot. Bonds3

About 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile

3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile (PubChem CID 114001789) has the molecular formula C14H10BrIN2 and a molecular weight of 413.06 g/mol. Its IUPAC name is 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
PubChem CID114001789
Molecular FormulaC14H10BrIN2
Molecular Weight413.06 g/mol
Exact Mass411.91
IUPAC Name3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C14H10BrIN2/c15-13-7-11(8-17)3-6-14(13)18-9-10-1-4-12(16)5-2-10/h1-7,18H,9H2
InChIKeyLPXWCBZLSNBDPZ-UHFFFAOYSA-N
XLogP4.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.06
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(4-iodophenyl)methylamino]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

3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
CID 81270333
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile (CID 114001789) is 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(I)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile?
The InChIKey is LPXWCBZLSNBDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2/c15-13-7-11(8-17)3-6-14(13)18-9-10-1-4-12(16)5-2-10/h1-7,18H,9H2.
What are the key properties of 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile?
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile has a molecular weight of 413.06 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile is sourced from PubChem (CID 114001789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).