3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine

C24H28N2OS — CID 138560331

IUPAC3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccc(CN2CCc3ccccc3C2)cc1)c1cccs1
InChIInChI=1S/C24H28N2OS/c1-25-14-12-23(24-7-4-16-28-24)27-22-10-8-19(9-11-22)17-26-15-13-20-5-2-3-6-21(20)18-26/h2-11,16,23,25H,12-15,17-18H2,1H3
InChIKeyBNQGAVXWTZHJHV-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.04
Rot. Bonds8

About 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine

3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 138560331) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID138560331
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccc(CN2CCc3ccccc3C2)cc1)c1cccs1
InChIInChI=1S/C24H28N2OS/c1-25-14-12-23(24-7-4-16-28-24)27-22-10-8-19(9-11-22)17-26-15-13-20-5-2-3-6-21(20)18-26/h2-11,16,23,25H,12-15,17-18H2,1H3
InChIKeyBNQGAVXWTZHJHV-UHFFFAOYSA-N
XLogP5.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine with MolForge

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Related Compounds

3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
N-methyl-3-[4-(2-methylbutyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146420156
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
CID 159790140
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830
N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
3-[1-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperidin-4-yl]phenol
CID 138560347
9-ethyl-2-methoxy-6-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 159952087
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527677
methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 155068935

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 138560331) is 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1ccc(CN2CCc3ccccc3C2)cc1)c1cccs1.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is BNQGAVXWTZHJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-25-14-12-23(24-7-4-16-28-24)27-22-10-8-19(9-11-22)17-26-15-13-20-5-2-3-6-21(20)18-26/h2-11,16,23,25H,12-15,17-18H2,1H3.
What are the key properties of 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 392.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 138560331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).