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

C19H25NS — CID 105003465

IUPACN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1ccc(CC)s1
InChIInChI=1S/C19H25NS/c1-3-11-20-18(19-10-9-16(4-2)21-19)13-15-12-14-7-5-6-8-17(14)15/h5-10,15,18,20H,3-4,11-13H2,1-2H3
InChIKeyQBNIKKQMEBMEKN-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.08
Rot. Bonds7

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

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 105003465) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID105003465
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1ccc(CC)s1
InChIInChI=1S/C19H25NS/c1-3-11-20-18(19-10-9-16(4-2)21-19)13-15-12-14-7-5-6-8-17(14)15/h5-10,15,18,20H,3-4,11-13H2,1-2H3
InChIKeyQBNIKKQMEBMEKN-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-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-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
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-(thiadiazol-4-yl)ethyl]propan-1-amine
CID 105162736
N-[2,3-dihydro-1H-inden-2-yl-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 106892715
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105162859
1-(5-ethylthiophen-2-yl)-N-propylbutan-1-amine
CID 43494311
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 66417236
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
CID 105003712
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
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)-4-(furan-2-yl)-N-propylbutan-2-amine
CID 105162886
3-cyclohexyl-1-(5-ethylthiophen-2-yl)-N-propylpropan-1-amine
CID 43494349

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine (CID 105003465) is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-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-ethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(CC1Cc2ccccc21)c1ccc(CC)s1.
What is the InChIKey of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is QBNIKKQMEBMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-3-11-20-18(19-10-9-16(4-2)21-19)13-15-12-14-7-5-6-8-17(14)15/h5-10,15,18,20H,3-4,11-13H2,1-2H3.
What are the key properties of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 299.48 g/mol, XLogP of 5.08, 7 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-ethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105003465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).