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

C17H23N3S — CID 106775170

IUPAC4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine
SMILESCCNCc1cnc(N(C)C2CCSC2)c2ccccc12
InChIInChI=1S/C17H23N3S/c1-3-18-10-13-11-19-17(16-7-5-4-6-15(13)16)20(2)14-8-9-21-12-14/h4-7,11,14,18H,3,8-10,12H2,1-2H3
InChIKeyMAWHFGQIASEQLJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.29
Rot. Bonds5

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

4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine (PubChem CID 106775170) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine
PubChem CID106775170
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine
SMILESCCNCc1cnc(N(C)C2CCSC2)c2ccccc12
InChIInChI=1S/C17H23N3S/c1-3-18-10-13-11-19-17(16-7-5-4-6-15(13)16)20(2)14-8-9-21-12-14/h4-7,11,14,18H,3,8-10,12H2,1-2H3
InChIKeyMAWHFGQIASEQLJ-UHFFFAOYSA-N
XLogP3.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine
CID 106775168
5-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine
CID 114215986
4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)quinolin-2-amine
CID 62279217
N-[[2-(ethylaminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 55074886
N-cyclopropyl-N-ethyl-4-(propylaminomethyl)isoquinolin-1-amine
CID 106775153
4-(aminomethyl)-N-cyclopentyl-N-methylisoquinolin-1-amine
CID 106775058
N-butyl-N-ethyl-4-(ethylaminomethyl)isoquinolin-1-amine
CID 106774846
2-N,4-N-dimethyl-4-N-(thiolan-3-yl)quinazoline-2,4-diamine
CID 80784259
4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine
CID 106776565
4-N-methyl-6-N,5-dipropyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 80784672
N,3-dimethyl-5-[(2-methylpropylamino)methyl]-N-(thiolan-3-yl)pyridin-2-amine
CID 80630168
3-chloro-N-methyl-5-[(2-methylpropylamino)methyl]-N-(thiolan-3-yl)pyridin-2-amine
CID 62280428

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine?
The IUPAC name of 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine (CID 106775170) is 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine.
What is the SMILES notation for 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine?
The canonical SMILES for 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine is CCNCc1cnc(N(C)C2CCSC2)c2ccccc12.
What is the InChIKey of 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine?
The InChIKey is MAWHFGQIASEQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-3-18-10-13-11-19-17(16-7-5-4-6-15(13)16)20(2)14-8-9-21-12-14/h4-7,11,14,18H,3,8-10,12H2,1-2H3.
What are the key properties of 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine?
4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine is sourced from PubChem (CID 106775170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).