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

C15H15BrIN — CID 114259416

IUPAC5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2cc(Br)ccc2I)c1
InChIInChI=1S/C15H15BrIN/c1-10-4-3-5-12(8-10)11(2)18-15-9-13(16)6-7-14(15)17/h3-9,11,18H,1-2H3
InChIKeyICHWDNWANQEZSV-UHFFFAOYSA-N
MW416.10 g/mol
LogP5.54
Rot. Bonds3

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

5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 114259416) has the molecular formula C15H15BrIN and a molecular weight of 416.10 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID114259416
Molecular FormulaC15H15BrIN
Molecular Weight416.10 g/mol
Exact Mass414.94
IUPAC Name5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCc1cccc(C(C)Nc2cc(Br)ccc2I)c1
InChIInChI=1S/C15H15BrIN/c1-10-4-3-5-12(8-10)11(2)18-15-9-13(16)6-7-14(15)17/h3-9,11,18H,1-2H3
InChIKeyICHWDNWANQEZSV-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.10
LogP ≤ 55.54
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

5-iodo-2-methyl-N-[1-(3-methylphenyl)ethyl]aniline
CID 114257190
5-bromo-2-iodo-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 114259409
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
5-bromo-2-iodo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 114259232
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
N-[1-(3-bromophenyl)ethyl]-5-fluoro-2-methylaniline
CID 43093379
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline (CID 114259416) is 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline is Cc1cccc(C(C)Nc2cc(Br)ccc2I)c1.
What is the InChIKey of 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is ICHWDNWANQEZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrIN/c1-10-4-3-5-12(8-10)11(2)18-15-9-13(16)6-7-14(15)17/h3-9,11,18H,1-2H3.
What are the key properties of 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline?
5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 416.10 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 114259416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).