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

C17H20IN — CID 43784979

IUPAC3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccc(C)c(I)c2)cc1C
InChIInChI=1S/C17H20IN/c1-11-5-6-16(9-17(11)18)19-10-15-8-13(3)12(2)7-14(15)4/h5-9,19H,10H2,1-4H3
InChIKeyJDNUKDJAILHQSC-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.14
Rot. Bonds3

About 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline

3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 43784979) has the molecular formula C17H20IN and a molecular weight of 365.26 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID43784979
Molecular FormulaC17H20IN
Molecular Weight365.26 g/mol
Exact Mass365.06
IUPAC Name3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccc(C)c(I)c2)cc1C
InChIInChI=1S/C17H20IN/c1-11-5-6-16(9-17(11)18)19-10-15-8-13(3)12(2)7-14(15)4/h5-9,19H,10H2,1-4H3
InChIKeyJDNUKDJAILHQSC-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.14
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

4-iodo-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43773251
4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
CID 43716212
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
CID 43716144
3-iodo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43230338
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
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-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
4-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43760581
[4-[(2,4,5-trimethylphenyl)methylamino]phenyl]methanol
CID 115777910
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
2-fluoro-4-[(2,4,5-trimethylphenyl)methylamino]phenol
CID 64795397

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 43784979) is 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline is Cc1cc(C)c(CNc2ccc(C)c(I)c2)cc1C.
What is the InChIKey of 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is JDNUKDJAILHQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN/c1-11-5-6-16(9-17(11)18)19-10-15-8-13(3)12(2)7-14(15)4/h5-9,19H,10H2,1-4H3.
What are the key properties of 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline has a molecular weight of 365.26 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 43784979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).