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

C11H20BrNO2S — CID 144580242

IUPACN-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane
SMILESCC.COC(CNCc1cscc1Br)OC
InChIInChI=1S/C9H14BrNO2S.C2H6/c1-12-9(13-2)4-11-3-7-5-14-6-8(7)10;1-2/h5-6,9,11H,3-4H2,1-2H3;1-2H3
InChIKeyAYUFURFHEMIJQH-UHFFFAOYSA-N
MW310.26 g/mol
LogP3.25
Rot. Bonds6

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

N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane (PubChem CID 144580242) has the molecular formula C11H20BrNO2S and a molecular weight of 310.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane
PubChem CID144580242
Molecular FormulaC11H20BrNO2S
Molecular Weight310.26 g/mol
Exact Mass309.04
IUPAC NameN-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane
SMILESCC.COC(CNCc1cscc1Br)OC
InChIInChI=1S/C9H14BrNO2S.C2H6/c1-12-9(13-2)4-11-3-7-5-14-6-8(7)10;1-2/h5-6,9,11H,3-4H2,1-2H3;1-2H3
InChIKeyAYUFURFHEMIJQH-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 53.25
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;ethane 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;ethane?
The IUPAC name of N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane (CID 144580242) is N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane?
The canonical SMILES for N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane is CC.COC(CNCc1cscc1Br)OC.
What is the InChIKey of N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane?
The InChIKey is AYUFURFHEMIJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2S.C2H6/c1-12-9(13-2)4-11-3-7-5-14-6-8(7)10;1-2/h5-6,9,11H,3-4H2,1-2H3;1-2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane?
N-[(4-bromothiophen-3-yl)methyl]-2,2-dimethoxyethanamine;ethane has a molecular weight of 310.26 g/mol, XLogP of 3.25, 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;ethane is sourced from PubChem (CID 144580242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).