2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

C16H20N2S — CID 54903806

IUPAC2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(C(C)N2CCc3c(N)cccc3C2)s1
InChIInChI=1S/C16H20N2S/c1-11-6-7-16(19-11)12(2)18-9-8-14-13(10-18)4-3-5-15(14)17/h3-7,12H,8-10,17H2,1-2H3
InChIKeyAAIPFNBMWSGVST-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.76
Rot. Bonds2

About 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 54903806) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID54903806
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1ccc(C(C)N2CCc3c(N)cccc3C2)s1
InChIInChI=1S/C16H20N2S/c1-11-6-7-16(19-11)12(2)18-9-8-14-13(10-18)4-3-5-15(14)17/h3-7,12H,8-10,17H2,1-2H3
InChIKeyAAIPFNBMWSGVST-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903843
2-(3-methylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018845
2-[1-(2,5-dimethylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017308
2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 82959480
4-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-fluorophenol
CID 107720739
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylpropanamide
CID 61015189
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
CID 61013701
2-[1-(2-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 114832254
2-(1-phenylbutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019106
5-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110456721
2-(3-methylbutan-2-yl)-1,3-dihydroisoindol-4-amine
CID 43370011
2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103465020

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 54903806) is 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is Cc1ccc(C(C)N2CCc3c(N)cccc3C2)s1.
What is the InChIKey of 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is AAIPFNBMWSGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-11-6-7-16(19-11)12(2)18-9-8-14-13(10-18)4-3-5-15(14)17/h3-7,12H,8-10,17H2,1-2H3.
What are the key properties of 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 272.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylthiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 54903806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).