2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine

C15H17NS — CID 105003700

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
SMILESCc1ccc(C(N)CC2Cc3ccccc32)s1
InChIInChI=1S/C15H17NS/c1-10-6-7-15(17-10)14(16)9-12-8-11-4-2-3-5-13(11)12/h2-7,12,14H,8-9,16H2,1H3
InChIKeyKIUAZRXJFWVMAJ-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.79
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine (PubChem CID 105003700) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
PubChem CID105003700
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
SMILESCc1ccc(C(N)CC2Cc3ccccc32)s1
InChIInChI=1S/C15H17NS/c1-10-6-7-15(17-10)14(16)9-12-8-11-4-2-3-5-13(11)12/h2-7,12,14H,8-9,16H2,1H3
InChIKeyKIUAZRXJFWVMAJ-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 54921834
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 105003349
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
CID 105003683
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79054173
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105162723
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 105003735
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105162867

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine (CID 105003700) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine is Cc1ccc(C(N)CC2Cc3ccccc32)s1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine?
The InChIKey is KIUAZRXJFWVMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-10-6-7-15(17-10)14(16)9-12-8-11-4-2-3-5-13(11)12/h2-7,12,14H,8-9,16H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine has a molecular weight of 243.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 105003700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).