N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline

C14H12BrClIN — CID 114076429

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H12BrClIN/c1-9-6-11(17)3-5-14(9)18-8-10-2-4-12(15)13(16)7-10/h2-7,18H,8H2,1H3
InChIKeyKKESTASFKVSZKF-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.63
Rot. Bonds3

About N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline

N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline (PubChem CID 114076429) has the molecular formula C14H12BrClIN and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
PubChem CID114076429
Molecular FormulaC14H12BrClIN
Molecular Weight436.52 g/mol
Exact Mass434.89
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H12BrClIN/c1-9-6-11(17)3-5-14(9)18-8-10-2-4-12(15)13(16)7-10/h2-7,18H,8H2,1H3
InChIKeyKKESTASFKVSZKF-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.63
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

N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785217
N-[(4-fluoro-3-methylphenyl)methyl]-4-iodo-2-methylaniline
CID 63440747
2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
CID 114076624
N-[(4-ethylphenyl)methyl]-4-iodo-2-methylaniline
CID 43716986
2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
CID 114258452
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
4-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43716980
N-[(3-bromo-4-chlorophenyl)methyl]-4-fluoro-2-methylaniline
CID 83235362
4-chloro-N-[(3,4-dichlorophenyl)methyl]-2-methylaniline
CID 28545153

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline (CID 114076429) is N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline is Cc1cc(I)ccc1NCc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline?
The InChIKey is KKESTASFKVSZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClIN/c1-9-6-11(17)3-5-14(9)18-8-10-2-4-12(15)13(16)7-10/h2-7,18H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline?
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline has a molecular weight of 436.52 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 114076429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).