5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline

C16H18IN — CID 114257190

IUPAC5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2cc(I)ccc2C)c1
InChIInChI=1S/C16H18IN/c1-11-5-4-6-14(9-11)13(3)18-16-10-15(17)8-7-12(16)2/h4-10,13,18H,1-3H3
InChIKeyZGDGQURKCDQSJU-UHFFFAOYSA-N
MW351.23 g/mol
LogP5.08
Rot. Bonds3

About 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline

5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 114257190) has the molecular formula C16H18IN and a molecular weight of 351.23 g/mol. Its IUPAC name is 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID114257190
Molecular FormulaC16H18IN
Molecular Weight351.23 g/mol
Exact Mass351.05
IUPAC Name5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2cc(I)ccc2C)c1
InChIInChI=1S/C16H18IN/c1-11-5-4-6-14(9-11)13(3)18-16-10-15(17)8-7-12(16)2/h4-10,13,18H,1-3H3
InChIKeyZGDGQURKCDQSJU-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.23
LogP ≤ 55.08
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-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
N-[4-methyl-3-[1-(3-methylphenyl)ethylamino]phenyl]acetamide
CID 43789836
5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
CID 114259416
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-iodo-2-methylaniline
CID 114256989
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline
CID 43733695
1-(4-iodophenyl)-N-methyl-1-(3-methylphenyl)methanamine
CID 115790034
2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 81264080
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 107788093
N-[1-(3-bromophenyl)ethyl]-5-fluoro-2-methylaniline
CID 43093379
N-[1-(4-bromothiophen-2-yl)ethyl]-5-iodo-2-methylaniline
CID 114257070

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline (CID 114257190) is 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline is Cc1cccc(C(C)Nc2cc(I)ccc2C)c1.
What is the InChIKey of 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is ZGDGQURKCDQSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN/c1-11-5-4-6-14(9-11)13(3)18-16-10-15(17)8-7-12(16)2/h4-10,13,18H,1-3H3.
What are the key properties of 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline?
5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 351.23 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 114257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).