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

C14H14INO — CID 65478997

IUPACN-[(4-iodophenyl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2ccc(I)cc2)c1
InChIInChI=1S/C14H14INO/c1-17-14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-9,16H,10H2,1H3
InChIKeyPKRBGPWVKBNKHV-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.91
Rot. Bonds4

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

N-[(4-iodophenyl)methyl]-3-methoxyaniline (PubChem CID 65478997) has the molecular formula C14H14INO and a molecular weight of 339.18 g/mol. Its IUPAC name is N-[(4-iodophenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[(4-iodophenyl)methyl]-3-methoxyaniline
PubChem CID65478997
Molecular FormulaC14H14INO
Molecular Weight339.18 g/mol
Exact Mass339.01
IUPAC NameN-[(4-iodophenyl)methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2ccc(I)cc2)c1
InChIInChI=1S/C14H14INO/c1-17-14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-9,16H,10H2,1H3
InChIKeyPKRBGPWVKBNKHV-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.91
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-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 65022380
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
2-[3-[(4-methoxyphenyl)methylamino]phenoxy]acetamide
CID 43720165
3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 62698211
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
ethane;N-ethyl-3-methoxyaniline
CID 142222302
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)methyl]-3-methoxyaniline?
The IUPAC name of N-[(4-iodophenyl)methyl]-3-methoxyaniline (CID 65478997) is N-[(4-iodophenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for N-[(4-iodophenyl)methyl]-3-methoxyaniline?
The canonical SMILES for N-[(4-iodophenyl)methyl]-3-methoxyaniline is COc1cccc(NCc2ccc(I)cc2)c1.
What is the InChIKey of N-[(4-iodophenyl)methyl]-3-methoxyaniline?
The InChIKey is PKRBGPWVKBNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO/c1-17-14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-9,16H,10H2,1H3.
What are the key properties of N-[(4-iodophenyl)methyl]-3-methoxyaniline?
N-[(4-iodophenyl)methyl]-3-methoxyaniline has a molecular weight of 339.18 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 65478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).