2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline

C13H10BrClIN — CID 81270333

IUPAC2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
SMILESClc1ccc(NCc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C13H10BrClIN/c14-12-7-10(15)3-6-13(12)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2
InChIKeyVAJNECXSDOAGQE-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.32
Rot. Bonds3

About 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline

2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline (PubChem CID 81270333) has the molecular formula C13H10BrClIN and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
PubChem CID81270333
Molecular FormulaC13H10BrClIN
Molecular Weight422.49 g/mol
Exact Mass420.87
IUPAC Name2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
SMILESClc1ccc(NCc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C13H10BrClIN/c14-12-7-10(15)3-6-13(12)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2
InChIKeyVAJNECXSDOAGQE-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.32
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

2-bromo-4-chloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 81264245
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
2,5-dichloro-N-[(4-iodophenyl)methyl]aniline
CID 65499551
2-bromo-4-chloro-N-(naphthalen-2-ylmethyl)aniline
CID 81262877
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 81251895
N-[4-[(2-bromo-4-chloroanilino)methyl]phenyl]acetamide
CID 81264226
2-bromo-4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]aniline
CID 81264495
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2-bromo-4-chloro-N-(quinolin-6-ylmethyl)aniline
CID 81263311
1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
CID 14953000
2-bromo-N-[(3-chlorophenyl)methyl]-5-iodoaniline
CID 114258893

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline (CID 81270333) is 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline is Clc1ccc(NCc2ccc(I)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline?
The InChIKey is VAJNECXSDOAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClIN/c14-12-7-10(15)3-6-13(12)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2.
What are the key properties of 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline?
2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline has a molecular weight of 422.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline is sourced from PubChem (CID 81270333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).