N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline

C11H9BrINS — CID 63487819

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
SMILESBrc1ccsc1CNc1cccc(I)c1
InChIInChI=1S/C11H9BrINS/c12-10-4-5-15-11(10)7-14-9-3-1-2-8(13)6-9/h1-6,14H,7H2
InChIKeyYMRAVIDBEWHKCT-UHFFFAOYSA-N
MW394.08 g/mol
LogP4.73
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline

N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline (PubChem CID 63487819) has the molecular formula C11H9BrINS and a molecular weight of 394.08 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
PubChem CID63487819
Molecular FormulaC11H9BrINS
Molecular Weight394.08 g/mol
Exact Mass392.87
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
SMILESBrc1ccsc1CNc1cccc(I)c1
InChIInChI=1S/C11H9BrINS/c12-10-4-5-15-11(10)7-14-9-3-1-2-8(13)6-9/h1-6,14H,7H2
InChIKeyYMRAVIDBEWHKCT-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.08
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(3-bromothiophen-2-yl)methylamino]phenoxy]acetonitrile
CID 115380015
N-[3-[(3-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 86793126
N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline
CID 115379889
N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193
N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838312
tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
CID 104756662
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
CID 43229966
N-[(3-bromothiophen-2-yl)methyl]-2-methyl-3H-benzimidazol-5-amine
CID 113298016
5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320993
N-[(3-bromothiophen-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 115380154

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline (CID 63487819) is N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline is Brc1ccsc1CNc1cccc(I)c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline?
The InChIKey is YMRAVIDBEWHKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINS/c12-10-4-5-15-11(10)7-14-9-3-1-2-8(13)6-9/h1-6,14H,7H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline?
N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline has a molecular weight of 394.08 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline is sourced from PubChem (CID 63487819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).