N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine

C16H21N3S — CID 106775168

IUPACN-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine
SMILESCNCc1cnc(N(C)C2CCSC2)c2ccccc12
InChIInChI=1S/C16H21N3S/c1-17-9-12-10-18-16(15-6-4-3-5-14(12)15)19(2)13-7-8-20-11-13/h3-6,10,13,17H,7-9,11H2,1-2H3
InChIKeyGOTIYNLPHGUFAA-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.90
Rot. Bonds4

About N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine

N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine (PubChem CID 106775168) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine
PubChem CID106775168
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine
SMILESCNCc1cnc(N(C)C2CCSC2)c2ccccc12
InChIInChI=1S/C16H21N3S/c1-17-9-12-10-18-16(15-6-4-3-5-14(12)15)19(2)13-7-8-20-11-13/h3-6,10,13,17H,7-9,11H2,1-2H3
InChIKeyGOTIYNLPHGUFAA-UHFFFAOYSA-N
XLogP2.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine
CID 106775170
N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]thiolan-3-amine
CID 62421861
N-methyl-2-(methylaminomethyl)-N-(thiolan-3-yl)pyridin-4-amine
CID 62279218
2-N,4-N-dimethyl-4-N-(thiolan-3-yl)quinazoline-2,4-diamine
CID 80784259
N-(cyclopropylmethyl)-N-ethyl-4-(methylaminomethyl)isoquinolin-1-amine
CID 106776241
N-methyl-6-(methylaminomethyl)-N-(thiolan-3-yl)pyridazin-3-amine
CID 62280602
N-methyl-5-(methylaminomethyl)-N-(thiolan-3-yl)-1,3-thiazol-2-amine
CID 62751271
4-(aminomethyl)-N-cyclopentyl-N-methylisoquinolin-1-amine
CID 106775058
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
CID 114061750
N-ethyl-4-(methylaminomethyl)-N-propylisoquinolin-1-amine
CID 106775114
N-ethyl-N-(2-methoxyethyl)-4-(methylaminomethyl)isoquinolin-1-amine
CID 106775669
4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)quinolin-2-amine
CID 62279217

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine?
The IUPAC name of N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine (CID 106775168) is N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine.
What is the SMILES notation for N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine?
The canonical SMILES for N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine is CNCc1cnc(N(C)C2CCSC2)c2ccccc12.
What is the InChIKey of N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine?
The InChIKey is GOTIYNLPHGUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-17-9-12-10-18-16(15-6-4-3-5-14(12)15)19(2)13-7-8-20-11-13/h3-6,10,13,17H,7-9,11H2,1-2H3.
What are the key properties of N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine?
N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine has a molecular weight of 287.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine is sourced from PubChem (CID 106775168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).