2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline

C14H13BrINO — CID 114259087

IUPAC2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
SMILESCOc1ccccc1CNc1ccc(I)cc1Br
InChIInChI=1S/C14H13BrINO/c1-18-14-5-3-2-4-10(14)9-17-13-7-6-11(16)8-12(13)15/h2-8,17H,9H2,1H3
InChIKeyXQTROOVEIZMJJV-UHFFFAOYSA-N
MW418.07 g/mol
LogP4.67
Rot. Bonds4

About 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline

2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline (PubChem CID 114259087) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
PubChem CID114259087
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC Name2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline
SMILESCOc1ccccc1CNc1ccc(I)cc1Br
InChIInChI=1S/C14H13BrINO/c1-18-14-5-3-2-4-10(14)9-17-13-7-6-11(16)8-12(13)15/h2-8,17H,9H2,1H3
InChIKeyXQTROOVEIZMJJV-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'}

Analyze 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline 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

2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-bromo-N-[(2-methoxyphenyl)methyl]-5-methylaniline
CID 82761234
2,4,6-tribromo-N-[(2-methoxyphenyl)methyl]aniline
CID 28991915
2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
CID 114259117
4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343041
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 82539043
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-iodoaniline
CID 63445893
[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43229655
N-[(2-bromophenyl)methyl]-2,5-dimethoxyaniline
CID 23767629

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline (CID 114259087) is 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline is COc1ccccc1CNc1ccc(I)cc1Br.
What is the InChIKey of 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline?
The InChIKey is XQTROOVEIZMJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO/c1-18-14-5-3-2-4-10(14)9-17-13-7-6-11(16)8-12(13)15/h2-8,17H,9H2,1H3.
What are the key properties of 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline?
2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline 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 2-bromo-4-iodo-N-[(2-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 114259087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).