N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine

C17H18N2S — CID 115904955

IUPACN-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NCc1cncc2ccccc12)c1cccs1
InChIInChI=1S/C17H18N2S/c1-2-16(17-8-5-9-20-17)19-12-14-11-18-10-13-6-3-4-7-15(13)14/h3-11,16,19H,2,12H2,1H3
InChIKeyJLJOVPKEWDLEOK-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.54
Rot. Bonds5

About N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine

N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine (PubChem CID 115904955) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine
PubChem CID115904955
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NCc1cncc2ccccc12)c1cccs1
InChIInChI=1S/C17H18N2S/c1-2-16(17-8-5-9-20-17)19-12-14-11-18-10-13-6-3-4-7-15(13)14/h3-11,16,19H,2,12H2,1H3
InChIKeyJLJOVPKEWDLEOK-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057752
(1R)-N-(isoquinolin-4-ylmethyl)-1-pyridin-4-ylethanamine
CID 104503981
N-[(1,3-dimethylindol-2-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 107235513
N-[(1-methylindazol-3-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 63001715
(1S)-N-(naphthalen-1-ylmethyl)-1-thiophen-2-ylethanamine
CID 28683348
6-[(1-thiophen-2-ylpropylamino)methyl]pyridin-3-ol
CID 79782907
(1R)-N-(isoquinolin-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 104503955
N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
CID 115748456
N-[(2,4-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057095
N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine
CID 115748527
N-(isoquinolin-4-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115908048
N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43201345

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine (CID 115904955) is N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine is CCC(NCc1cncc2ccccc12)c1cccs1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine?
The InChIKey is JLJOVPKEWDLEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-16(17-8-5-9-20-17)19-12-14-11-18-10-13-6-3-4-7-15(13)14/h3-11,16,19H,2,12H2,1H3.
What are the key properties of N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine?
N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine has a molecular weight of 282.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 115904955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).