2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline

C15H13Br2ClINO — CID 63445412

IUPAC2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
SMILESCCOc1c(Br)cc(CNc2ccc(I)cc2Cl)cc1Br
InChIInChI=1S/C15H13Br2ClINO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-14-4-3-10(19)7-13(14)18/h3-7,20H,2,8H2,1H3
InChIKeyPBCDMHPMCSXMPE-UHFFFAOYSA-N
MW545.44 g/mol
LogP6.48
Rot. Bonds5

About 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline

2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline (PubChem CID 63445412) has the molecular formula C15H13Br2ClINO and a molecular weight of 545.44 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
PubChem CID63445412
Molecular FormulaC15H13Br2ClINO
Molecular Weight545.44 g/mol
Exact Mass542.81
IUPAC Name2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
SMILESCCOc1c(Br)cc(CNc2ccc(I)cc2Cl)cc1Br
InChIInChI=1S/C15H13Br2ClINO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-14-4-3-10(19)7-13(14)18/h3-7,20H,2,8H2,1H3
InChIKeyPBCDMHPMCSXMPE-UHFFFAOYSA-N
XLogP6.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline 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-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-fluoroaniline
CID 43773972
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43785217
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4-dimethylaniline
CID 1210744
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
CID 43733612
N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline (CID 63445412) is 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline is CCOc1c(Br)cc(CNc2ccc(I)cc2Cl)cc1Br.
What is the InChIKey of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline?
The InChIKey is PBCDMHPMCSXMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClINO/c1-2-21-15-11(16)5-9(6-12(15)17)8-20-14-4-3-10(19)7-13(14)18/h3-7,20H,2,8H2,1H3.
What are the key properties of 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline?
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline has a molecular weight of 545.44 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline is sourced from PubChem (CID 63445412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).