4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline

C16H18IN — CID 43773251

IUPAC4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccc(I)cc2)cc1C
InChIInChI=1S/C16H18IN/c1-11-8-13(3)14(9-12(11)2)10-18-16-6-4-15(17)5-7-16/h4-9,18H,10H2,1-3H3
InChIKeyOACBJMZJSITSIO-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.83
Rot. Bonds3

About 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline

4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 43773251) has the molecular formula C16H18IN and a molecular weight of 351.23 g/mol. Its IUPAC name is 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID43773251
Molecular FormulaC16H18IN
Molecular Weight351.23 g/mol
Exact Mass351.05
IUPAC Name4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccc(I)cc2)cc1C
InChIInChI=1S/C16H18IN/c1-11-8-13(3)14(9-12(11)2)10-18-16-6-4-15(17)5-7-16/h4-9,18H,10H2,1-3H3
InChIKeyOACBJMZJSITSIO-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979
4-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43760581
[4-[(2,4,5-trimethylphenyl)methylamino]phenyl]methanol
CID 115777910
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
N-[(2,4,5-trimethylphenyl)methyl]naphthalen-2-amine
CID 43780291
2-[4-[(2,4,5-trimethylphenyl)methylamino]phenyl]acetamide
CID 43786872
2-fluoro-4-[(2,4,5-trimethylphenyl)methylamino]phenol
CID 64795397
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
CID 43781960
N-[(4-iodophenyl)methyl]-4-methylaniline
CID 60674684
N-[(2,4,5-trimethylphenyl)methyl]-1H-indazol-5-amine
CID 43782695
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 43773251) is 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline is Cc1cc(C)c(CNc2ccc(I)cc2)cc1C.
What is the InChIKey of 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is OACBJMZJSITSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN/c1-11-8-13(3)14(9-12(11)2)10-18-16-6-4-15(17)5-7-16/h4-9,18H,10H2,1-3H3.
What are the key properties of 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline?
4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline has a molecular weight of 351.23 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 43773251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).