N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

C13H20BrNO2S — CID 65352896

IUPACN-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)C1COCCO1
InChIInChI=1S/C13H20BrNO2S/c1-2-4-15-11(12-9-16-5-6-17-12)8-13-10(14)3-7-18-13/h3,7,11-12,15H,2,4-6,8-9H2,1H3
InChIKeyKGQYCQXUBXUWSF-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.84
Rot. Bonds6

About N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (PubChem CID 65352896) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
PubChem CID65352896
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)C1COCCO1
InChIInChI=1S/C13H20BrNO2S/c1-2-4-15-11(12-9-16-5-6-17-12)8-13-10(14)3-7-18-13/h3,7,11-12,15H,2,4-6,8-9H2,1H3
InChIKeyKGQYCQXUBXUWSF-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine 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

N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352843
N-[2-(3-bromothiophen-2-yl)-1-(4-propan-2-ylcyclohexyl)ethyl]propan-1-amine
CID 65424583
1-(3-bromothiophen-2-yl)-3-(oxolan-3-yl)-N-propylpropan-2-amine
CID 103987571
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
1-(1,4-dioxan-2-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 65352947
N-[2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethyl]propan-1-amine
CID 65412289
N-[2-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65353005
N-[1-(1,4-dioxan-2-yl)-2-(5-ethyl-2-pyridinyl)ethyl]propan-1-amine
CID 115824336
N-[2-(2-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352793
1-(1,4-dioxan-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 65352692
N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 65352285
N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 107891917

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (CID 65352896) is N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)C1COCCO1.
What is the InChIKey of N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The InChIKey is KGQYCQXUBXUWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-2-4-15-11(12-9-16-5-6-17-12)8-13-10(14)3-7-18-13/h3,7,11-12,15H,2,4-6,8-9H2,1H3.
What are the key properties of N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65352896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).