3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline

C14H13BrINO — CID 82868129

IUPAC3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2ccc(I)cc2)c1
InChIInChI=1S/C14H13BrINO/c1-18-14-7-11(15)6-13(8-14)17-9-10-2-4-12(16)5-3-10/h2-8,17H,9H2,1H3
InChIKeyBNJLAALLWAFTHW-UHFFFAOYSA-N
MW418.07 g/mol
LogP4.67
Rot. Bonds4

About 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline

3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline (PubChem CID 82868129) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
PubChem CID82868129
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC Name3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NCc2ccc(I)cc2)c1
InChIInChI=1S/C14H13BrINO/c1-18-14-7-11(15)6-13(8-14)17-9-10-2-4-12(16)5-3-10/h2-8,17H,9H2,1H3
InChIKeyBNJLAALLWAFTHW-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82860228
N-[(4-iodophenyl)methyl]-3-methoxyaniline
CID 65478997
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881005
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216
3-bromo-5-methoxy-N-(quinolin-6-ylmethyl)aniline
CID 82860690
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 66473576
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline (CID 82868129) is 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline is COc1cc(Br)cc(NCc2ccc(I)cc2)c1.
What is the InChIKey of 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline?
The InChIKey is BNJLAALLWAFTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO/c1-18-14-7-11(15)6-13(8-14)17-9-10-2-4-12(16)5-3-10/h2-8,17H,9H2,1H3.
What are the key properties of 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline?
3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline has a molecular weight of 418.07 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline is sourced from PubChem (CID 82868129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).