N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline

C14H13BrINO — CID 43229966

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
SMILESCOc1ccc(CNc2cccc(I)c2)cc1Br
InChIInChI=1S/C14H13BrINO/c1-18-14-6-5-10(7-13(14)15)9-17-12-4-2-3-11(16)8-12/h2-8,17H,9H2,1H3
InChIKeyIJUDYJUBDMVESU-UHFFFAOYSA-N
MW418.07 g/mol
LogP4.67
Rot. Bonds4

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline

N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline (PubChem CID 43229966) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
PubChem CID43229966
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
SMILESCOc1ccc(CNc2cccc(I)c2)cc1Br
InChIInChI=1S/C14H13BrINO/c1-18-14-6-5-10(7-13(14)15)9-17-12-4-2-3-11(16)8-12/h2-8,17H,9H2,1H3
InChIKeyIJUDYJUBDMVESU-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

4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
3-bromo-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43762883
3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
CID 43344262
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoroaniline
CID 107598423
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
CID 43426154

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline (CID 43229966) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline is COc1ccc(CNc2cccc(I)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline?
The InChIKey is IJUDYJUBDMVESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO/c1-18-14-6-5-10(7-13(14)15)9-17-12-4-2-3-11(16)8-12/h2-8,17H,9H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline 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 N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline is sourced from PubChem (CID 43229966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).