2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline

C13H14Br2N2S — CID 114048491

IUPAC2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1cc(Br)cs1)Cc1cccc(N)c1Br
InChIInChI=1S/C13H14Br2N2S/c1-17(7-11-5-10(14)8-18-11)6-9-3-2-4-12(16)13(9)15/h2-5,8H,6-7,16H2,1H3
InChIKeyLBJRTNSCUFWZAP-UHFFFAOYSA-N
MW390.14 g/mol
LogP4.49
Rot. Bonds4

About 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline

2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline (PubChem CID 114048491) has the molecular formula C13H14Br2N2S and a molecular weight of 390.14 g/mol. Its IUPAC name is 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
PubChem CID114048491
Molecular FormulaC13H14Br2N2S
Molecular Weight390.14 g/mol
Exact Mass387.92
IUPAC Name2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1cc(Br)cs1)Cc1cccc(N)c1Br
InChIInChI=1S/C13H14Br2N2S/c1-17(7-11-5-10(14)8-18-11)6-9-3-2-4-12(16)13(9)15/h2-5,8H,6-7,16H2,1H3
InChIKeyLBJRTNSCUFWZAP-UHFFFAOYSA-N
XLogP4.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline?
The IUPAC name of 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline (CID 114048491) is 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline is CN(Cc1cc(Br)cs1)Cc1cccc(N)c1Br.
What is the InChIKey of 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline?
The InChIKey is LBJRTNSCUFWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2S/c1-17(7-11-5-10(14)8-18-11)6-9-3-2-4-12(16)13(9)15/h2-5,8H,6-7,16H2,1H3.
What are the key properties of 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline?
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline has a molecular weight of 390.14 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 114048491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).