N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline

C15H15BrIN — CID 105401249

IUPACN-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(CNc2ccc(C)c(I)c2)cc1Br
InChIInChI=1S/C15H15BrIN/c1-10-3-5-12(7-14(10)16)9-18-13-6-4-11(2)15(17)8-13/h3-8,18H,9H2,1-2H3
InChIKeyUWLSAKAIVGLWTM-UHFFFAOYSA-N
MW416.10 g/mol
LogP5.28
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline

N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline (PubChem CID 105401249) has the molecular formula C15H15BrIN and a molecular weight of 416.10 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
PubChem CID105401249
Molecular FormulaC15H15BrIN
Molecular Weight416.10 g/mol
Exact Mass414.94
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
SMILESCc1ccc(CNc2ccc(C)c(I)c2)cc1Br
InChIInChI=1S/C15H15BrIN/c1-10-3-5-12(7-14(10)16)9-18-13-6-4-11(2)15(17)8-13/h3-8,18H,9H2,1-2H3
InChIKeyUWLSAKAIVGLWTM-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.10
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline 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-iodo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43230338
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
N-[(3-bromo-4-methylphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115876094
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
1-N-[(3-bromo-4-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 105401165
N-[(3-bromo-4-methylphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934256
N-[4-[(3-bromo-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 115876095
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235
N-(1H-indol-6-ylmethyl)-3-iodo-4-methylaniline
CID 102909680
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline (CID 105401249) is N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline is Cc1ccc(CNc2ccc(C)c(I)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline?
The InChIKey is UWLSAKAIVGLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrIN/c1-10-3-5-12(7-14(10)16)9-18-13-6-4-11(2)15(17)8-13/h3-8,18H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline?
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline has a molecular weight of 416.10 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 105401249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).