N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine

C16H23N3S — CID 115987716

IUPACN-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine
SMILESCNCc1cc2ccccc2c(N(C)C(C)CSC)n1
InChIInChI=1S/C16H23N3S/c1-12(11-20-4)19(3)16-15-8-6-5-7-13(15)9-14(18-16)10-17-2/h5-9,12,17H,10-11H2,1-4H3
InChIKeyGNXHAYPHXAYQJU-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.14
Rot. Bonds6

About N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine

N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine (PubChem CID 115987716) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine
PubChem CID115987716
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine
SMILESCNCc1cc2ccccc2c(N(C)C(C)CSC)n1
InChIInChI=1S/C16H23N3S/c1-12(11-20-4)19(3)16-15-8-6-5-7-13(15)9-14(18-16)10-17-2/h5-9,12,17H,10-11H2,1-4H3
InChIKeyGNXHAYPHXAYQJU-UHFFFAOYSA-N
XLogP3.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-N-methyl-3-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 62279501
N-methyl-3-(methylaminomethyl)-N-propylisoquinolin-1-amine
CID 55054429
3-(methylaminomethyl)-N,N-dipropylisoquinolin-1-amine
CID 62284936
N-butyl-N-methyl-3-(methylaminomethyl)isoquinolin-1-amine
CID 62285814
N-cyclopentyl-N-methyl-3-(methylaminomethyl)isoquinolin-1-amine
CID 62280560
2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol
CID 104553842
N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine
CID 62286338
N-(1-cyclopropylethyl)-3-(ethylaminomethyl)-N-methylisoquinolin-1-amine
CID 62283095
3-(methylaminomethyl)-N,N-bis(prop-2-enyl)isoquinolin-1-amine
CID 62285737
3-(aminomethyl)-N-methyl-N-propan-2-ylisoquinolin-1-amine
CID 62299999
N,N-dimethyl-3-[(2-methylpropylamino)methyl]isoquinolin-1-amine
CID 62279284
3-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 61255781

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine?
The IUPAC name of N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine (CID 115987716) is N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine.
What is the SMILES notation for N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine?
The canonical SMILES for N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine is CNCc1cc2ccccc2c(N(C)C(C)CSC)n1.
What is the InChIKey of N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine?
The InChIKey is GNXHAYPHXAYQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12(11-20-4)19(3)16-15-8-6-5-7-13(15)9-14(18-16)10-17-2/h5-9,12,17H,10-11H2,1-4H3.
What are the key properties of N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine?
N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 115987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).