N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine

C17H28N2S — CID 107556031

IUPACN-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCC3CCCCC3C2)s1
InChIInChI=1S/C17H28N2S/c1-2-18-11-16-7-8-17(20-16)13-19-10-9-14-5-3-4-6-15(14)12-19/h7-8,14-15,18H,2-6,9-13H2,1H3
InChIKeyZEXWWEZRXJKFQX-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.87
Rot. Bonds5

About N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine

N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 107556031) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine
PubChem CID107556031
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCC3CCCCC3C2)s1
InChIInChI=1S/C17H28N2S/c1-2-18-11-16-7-8-17(20-16)13-19-10-9-14-5-3-4-6-15(14)12-19/h7-8,14-15,18H,2-6,9-13H2,1H3
InChIKeyZEXWWEZRXJKFQX-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine with MolForge

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Related Compounds

[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methanamine
CID 107556033
N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 107556037
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-N-ethyl-1,3-thiazol-2-amine
CID 79772211
N-[[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophen-2-yl]methyl]cyclopropanamine
CID 107557262
N-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793865
N-[[5-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]thiophen-2-yl]methyl]ethanamine
CID 107556661
N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107555450
N-[[5-[(4-propan-2-ylazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107556991
N-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 62581145
N-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107555665
N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)furan-2-yl]methyl]propan-2-amine
CID 62434242
N-[[5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 107556778

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine (CID 107556031) is N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine is CCNCc1ccc(CN2CCC3CCCCC3C2)s1.
What is the InChIKey of N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is ZEXWWEZRXJKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-2-18-11-16-7-8-17(20-16)13-19-10-9-14-5-3-4-6-15(14)12-19/h7-8,14-15,18H,2-6,9-13H2,1H3.
What are the key properties of N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 292.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 107556031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).