3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline

C13H12BrIN2 — CID 114262038

IUPAC3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
SMILESBrc1cc(NCCc2cccnc2)ccc1I
InChIInChI=1S/C13H12BrIN2/c14-12-8-11(3-4-13(12)15)17-7-5-10-2-1-6-16-9-10/h1-4,6,8-9,17H,5,7H2
InChIKeySFSWNWHPAGUJSU-UHFFFAOYSA-N
MW403.06 g/mol
LogP4.10
Rot. Bonds4

About 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline

3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline (PubChem CID 114262038) has the molecular formula C13H12BrIN2 and a molecular weight of 403.06 g/mol. Its IUPAC name is 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
PubChem CID114262038
Molecular FormulaC13H12BrIN2
Molecular Weight403.06 g/mol
Exact Mass401.92
IUPAC Name3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
SMILESBrc1cc(NCCc2cccnc2)ccc1I
InChIInChI=1S/C13H12BrIN2/c14-12-8-11(3-4-13(12)15)17-7-5-10-2-1-6-16-9-10/h1-4,6,8-9,17H,5,7H2
InChIKeySFSWNWHPAGUJSU-UHFFFAOYSA-N
XLogP4.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.06
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline 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

4-bromo-3-methoxy-N-(2-pyridin-3-ylethyl)aniline
CID 82868442
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 102853347
3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
CID 55168441
2-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 63264504
5-bromo-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 63873791
3-bromo-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 39375964
4-bromo-2-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169012
3-bromo-4-iodo-N-propylaniline
CID 130499837
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
2,4,5-trifluoro-N-(2-pyridin-3-ylethyl)aniline
CID 63265128

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline?
The IUPAC name of 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline (CID 114262038) is 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline is Brc1cc(NCCc2cccnc2)ccc1I.
What is the InChIKey of 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline?
The InChIKey is SFSWNWHPAGUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2/c14-12-8-11(3-4-13(12)15)17-7-5-10-2-1-6-16-9-10/h1-4,6,8-9,17H,5,7H2.
What are the key properties of 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline?
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline has a molecular weight of 403.06 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 114262038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).