N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine

C17H20BrNS — CID 105162859

IUPACN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1csc(Br)c1
InChIInChI=1S/C17H20BrNS/c1-2-7-19-16(14-10-17(18)20-11-14)9-13-8-12-5-3-4-6-15(12)13/h3-6,10-11,13,16,19H,2,7-9H2,1H3
InChIKeyMRHZHSCDZPAHKW-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.28
Rot. Bonds6

About N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 105162859) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
PubChem CID105162859
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1csc(Br)c1
InChIInChI=1S/C17H20BrNS/c1-2-7-19-16(14-10-17(18)20-11-14)9-13-8-12-5-3-4-6-15(12)13/h3-6,10-11,13,16,19H,2,7-9H2,1H3
InChIKeyMRHZHSCDZPAHKW-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 66417623
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 66417236
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 105162736
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
1-(5-bromothiophen-3-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107194
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105003465
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
CID 105003712
1-(5-bromothiophen-3-yl)-3-phenyl-N-propylpropan-1-amine
CID 105094339
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-N-propylhexan-2-amine
CID 116719501
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine (CID 105162859) is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine is CCCNC(CC1Cc2ccccc21)c1csc(Br)c1.
What is the InChIKey of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is MRHZHSCDZPAHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-2-7-19-16(14-10-17(18)20-11-14)9-13-8-12-5-3-4-6-15(12)13/h3-6,10-11,13,16,19H,2,7-9H2,1H3.
What are the key properties of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105162859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).