N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine

C9H14BrNO2S — CID 90061639

IUPACN-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1cscc1Br)OC
InChIInChI=1S/C9H14BrNO2S/c1-12-9(13-2)4-11-3-7-5-14-6-8(7)10/h5-6,9,11H,3-4H2,1-2H3
InChIKeyWVKHZGWXYCDZKB-UHFFFAOYSA-N
MW280.19 g/mol
LogP2.22
Rot. Bonds6

About N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine

N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine (PubChem CID 90061639) has the molecular formula C9H14BrNO2S and a molecular weight of 280.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine
PubChem CID90061639
Molecular FormulaC9H14BrNO2S
Molecular Weight280.19 g/mol
Exact Mass278.99
IUPAC NameN-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1cscc1Br)OC
InChIInChI=1S/C9H14BrNO2S/c1-12-9(13-2)4-11-3-7-5-14-6-8(7)10/h5-6,9,11H,3-4H2,1-2H3
InChIKeyWVKHZGWXYCDZKB-UHFFFAOYSA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine 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 N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine (CID 90061639) is N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine is COC(CNCc1cscc1Br)OC.
What is the InChIKey of N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine?
The InChIKey is WVKHZGWXYCDZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2S/c1-12-9(13-2)4-11-3-7-5-14-6-8(7)10/h5-6,9,11H,3-4H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine?
N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine has a molecular weight of 280.19 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 90061639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).