N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline

C15H14Br2INO — CID 43785217

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCOc1c(Br)cc(CNc2ccc(I)cc2C)cc1Br
InChIInChI=1S/C15H14Br2INO/c1-9-5-11(18)3-4-14(9)19-8-10-6-12(16)15(20-2)13(17)7-10/h3-7,19H,8H2,1-2H3
InChIKeyQFOVBNYTXGFJAT-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.75
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline (PubChem CID 43785217) has the molecular formula C15H14Br2INO and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
PubChem CID43785217
Molecular FormulaC15H14Br2INO
Molecular Weight511.00 g/mol
Exact Mass508.85
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
SMILESCOc1c(Br)cc(CNc2ccc(I)cc2C)cc1Br
InChIInChI=1S/C15H14Br2INO/c1-9-5-11(18)3-4-14(9)19-8-10-6-12(16)15(20-2)13(17)7-10/h3-7,19H,8H2,1-2H3
InChIKeyQFOVBNYTXGFJAT-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.75
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

5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43716980
4-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106953832
N-[(4-ethylphenyl)methyl]-4-iodo-2-methylaniline
CID 43716986
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43777556
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4-dimethylaniline
CID 1210744
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477
N-[(4-fluoro-3-methylphenyl)methyl]-4-iodo-2-methylaniline
CID 63440747

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline (CID 43785217) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline is COc1c(Br)cc(CNc2ccc(I)cc2C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline?
The InChIKey is QFOVBNYTXGFJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2INO/c1-9-5-11(18)3-4-14(9)19-8-10-6-12(16)15(20-2)13(17)7-10/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline has a molecular weight of 511.00 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline is sourced from PubChem (CID 43785217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).