(3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine

C18H20N2OS — CID 135145385

IUPAC(3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2c(C)nccc12)c1cccs1
InChIInChI=1S/C18H20N2OS/c1-13-14-5-3-6-16(15(14)8-11-20-13)21-17(9-10-19-2)18-7-4-12-22-18/h3-8,11-12,17,19H,9-10H2,1-2H3/t17-/m0/s1
InChIKeyPCZUFCCNVIJFNS-KRWDZBQOSA-N
MW312.44 g/mol
LogP4.33
Rot. Bonds6

About (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine

(3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 135145385) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
PubChem CID135145385
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2c(C)nccc12)c1cccs1
InChIInChI=1S/C18H20N2OS/c1-13-14-5-3-6-16(15(14)8-11-20-13)21-17(9-10-19-2)18-7-4-12-22-18/h3-8,11-12,17,19H,9-10H2,1-2H3/t17-/m0/s1
InChIKeyPCZUFCCNVIJFNS-KRWDZBQOSA-N
XLogP4.33
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine (CID 135145385) is (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](Oc1cccc2c(C)nccc12)c1cccs1.
What is the InChIKey of (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is PCZUFCCNVIJFNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-13-14-5-3-6-16(15(14)8-11-20-13)21-17(9-10-19-2)18-7-4-12-22-18/h3-8,11-12,17,19H,9-10H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
(3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 312.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-(1-methylisoquinolin-5-yl)oxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).