3-bromo-4-iodo-N-(2-phenylpropyl)aniline

C15H15BrIN — CID 114261902

IUPAC3-bromo-4-iodo-N-(2-phenylpropyl)aniline
SMILESCC(CNc1ccc(I)c(Br)c1)c1ccccc1
InChIInChI=1S/C15H15BrIN/c1-11(12-5-3-2-4-6-12)10-18-13-7-8-15(17)14(16)9-13/h2-9,11,18H,10H2,1H3
InChIKeyWCEMUMLEYMNYDL-UHFFFAOYSA-N
MW416.10 g/mol
LogP5.27
Rot. Bonds4

About 3-bromo-4-iodo-N-(2-phenylpropyl)aniline

3-bromo-4-iodo-N-(2-phenylpropyl)aniline (PubChem CID 114261902) has the molecular formula C15H15BrIN and a molecular weight of 416.10 g/mol. Its IUPAC name is 3-bromo-4-iodo-N-(2-phenylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-4-iodo-N-(2-phenylpropyl)aniline
PubChem CID114261902
Molecular FormulaC15H15BrIN
Molecular Weight416.10 g/mol
Exact Mass414.94
IUPAC Name3-bromo-4-iodo-N-(2-phenylpropyl)aniline
SMILESCC(CNc1ccc(I)c(Br)c1)c1ccccc1
InChIInChI=1S/C15H15BrIN/c1-11(12-5-3-2-4-6-12)10-18-13-7-8-15(17)14(16)9-13/h2-9,11,18H,10H2,1H3
InChIKeyWCEMUMLEYMNYDL-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.10
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methyl-N-(2-phenylpropyl)aniline
CID 43102221
(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
CID 130499916
1-(3-bromo-4-iodoanilino)butan-2-ol
CID 130499884
3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104591278
4-bromo-2,6-difluoro-N-(2-phenylpropyl)aniline
CID 65470059
3-N,3-N,4-trimethyl-1-N-(2-phenylpropyl)benzene-1,3-diamine
CID 115376642
3-bromo-4-iodo-N-propylaniline
CID 130499837
5-methyl-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 113430182
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
CID 113230608
1-[2-chloro-4-(2-phenylpropylamino)phenyl]ethanone
CID 20716181
3-(2-phenylpropylamino)benzoic acid
CID 43139349

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-N-(2-phenylpropyl)aniline?
The IUPAC name of 3-bromo-4-iodo-N-(2-phenylpropyl)aniline (CID 114261902) is 3-bromo-4-iodo-N-(2-phenylpropyl)aniline.
What is the SMILES notation for 3-bromo-4-iodo-N-(2-phenylpropyl)aniline?
The canonical SMILES for 3-bromo-4-iodo-N-(2-phenylpropyl)aniline is CC(CNc1ccc(I)c(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-4-iodo-N-(2-phenylpropyl)aniline?
The InChIKey is WCEMUMLEYMNYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrIN/c1-11(12-5-3-2-4-6-12)10-18-13-7-8-15(17)14(16)9-13/h2-9,11,18H,10H2,1H3.
What are the key properties of 3-bromo-4-iodo-N-(2-phenylpropyl)aniline?
3-bromo-4-iodo-N-(2-phenylpropyl)aniline has a molecular weight of 416.10 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-N-(2-phenylpropyl)aniline is sourced from PubChem (CID 114261902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).