N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline

C12H10Br2INS — CID 114256939

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline
SMILESCc1c(I)cccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C12H10Br2INS/c1-7-10(15)3-2-4-11(7)16-6-8-5-9(13)12(14)17-8/h2-5,16H,6H2,1H3
InChIKeyVFMNXCZENXASMJ-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.80
Rot. Bonds3

About N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline

N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline (PubChem CID 114256939) has the molecular formula C12H10Br2INS and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline
PubChem CID114256939
Molecular FormulaC12H10Br2INS
Molecular Weight487.00 g/mol
Exact Mass484.79
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline
SMILESCc1c(I)cccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C12H10Br2INS/c1-7-10(15)3-2-4-11(7)16-6-8-5-9(13)12(14)17-8/h2-5,16H,6H2,1H3
InChIKeyVFMNXCZENXASMJ-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.80
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

N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
CID 102830609
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methylquinolin-8-amine
CID 102835610
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
CID 114256858
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methoxyethyl)aniline
CID 102903881
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 102834532
N-[(2-ethylphenyl)methyl]-3-iodo-2-methylaniline
CID 114256925
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 102833523
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103697075
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline
CID 113368513
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 102833788

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline (CID 114256939) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline is Cc1c(I)cccc1NCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline?
The InChIKey is VFMNXCZENXASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2INS/c1-7-10(15)3-2-4-11(7)16-6-8-5-9(13)12(14)17-8/h2-5,16H,6H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline has a molecular weight of 487.00 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline is sourced from PubChem (CID 114256939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).