N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine

C10H16BrNO2S — CID 60815874

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNC(C)c1sccc1Br)OC
InChIInChI=1S/C10H16BrNO2S/c1-7(10-8(11)4-5-15-10)12-6-9(13-2)14-3/h4-5,7,9,12H,6H2,1-3H3
InChIKeyDBVMBCHUTFEIIK-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine

N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine (PubChem CID 60815874) has the molecular formula C10H16BrNO2S and a molecular weight of 294.21 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine
PubChem CID60815874
Molecular FormulaC10H16BrNO2S
Molecular Weight294.21 g/mol
Exact Mass293.01
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNC(C)c1sccc1Br)OC
InChIInChI=1S/C10H16BrNO2S/c1-7(10-8(11)4-5-15-10)12-6-9(13-2)14-3/h4-5,7,9,12H,6H2,1-3H3
InChIKeyDBVMBCHUTFEIIK-UHFFFAOYSA-N
XLogP2.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115895631
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233
1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561
N-[1-(3-bromothiophen-2-yl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43771631
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]propan-2-yl]carbamate
CID 107247394
N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891113
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444
1-(3-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43769411
1-(3-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 61012571
1-[1-(3-bromothiophen-2-yl)ethylamino]-2-methylbutan-2-ol
CID 65108419
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]butan-2-yl]carbamate
CID 107250123
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylpentan-2-amine
CID 43775777

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine (CID 60815874) is N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine is COC(CNC(C)c1sccc1Br)OC.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine?
The InChIKey is DBVMBCHUTFEIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2S/c1-7(10-8(11)4-5-15-10)12-6-9(13-2)14-3/h4-5,7,9,12H,6H2,1-3H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine?
N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine has a molecular weight of 294.21 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 60815874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).