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

C16H19NS — CID 54921834

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
SMILESCc1ccc(C(C)NCC2Cc3ccccc32)s1
InChIInChI=1S/C16H19NS/c1-11-7-8-16(18-11)12(2)17-10-14-9-13-5-3-4-6-15(13)14/h3-8,12,14,17H,9-10H2,1-2H3
InChIKeyVHUJPVFGHIWNKO-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.05
Rot. Bonds4

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine (PubChem CID 54921834) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
PubChem CID54921834
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
SMILESCc1ccc(C(C)NCC2Cc3ccccc32)s1
InChIInChI=1S/C16H19NS/c1-11-7-8-16(18-11)12(2)17-10-14-9-13-5-3-4-6-15(13)14/h3-8,12,14,17H,9-10H2,1-2H3
InChIKeyVHUJPVFGHIWNKO-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine with MolForge

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Related Compounds

1-(5-methylthiophen-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 63772271
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
CID 81405429
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 66419497
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
CID 60817589
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
CID 79251207

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine (CID 54921834) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine is Cc1ccc(C(C)NCC2Cc3ccccc32)s1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine?
The InChIKey is VHUJPVFGHIWNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-7-8-16(18-11)12(2)17-10-14-9-13-5-3-4-6-15(13)14/h3-8,12,14,17H,9-10H2,1-2H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine has a molecular weight of 257.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 54921834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).