1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine

C16H22N4S — CID 110449655

IUPAC1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCN(C)c1cccc2c1CN(CCc1nccs1)C2CN
InChIInChI=1S/C16H22N4S/c1-19(2)14-5-3-4-12-13(14)11-20(15(12)10-17)8-6-16-18-7-9-21-16/h3-5,7,9,15H,6,8,10-11,17H2,1-2H3
InChIKeyJBXLXPDNQDAVPQ-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.27
Rot. Bonds5

About 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine

1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine (PubChem CID 110449655) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine
PubChem CID110449655
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCN(C)c1cccc2c1CN(CCc1nccs1)C2CN
InChIInChI=1S/C16H22N4S/c1-19(2)14-5-3-4-12-13(14)11-20(15(12)10-17)8-6-16-18-7-9-21-16/h3-5,7,9,15H,6,8,10-11,17H2,1-2H3
InChIKeyJBXLXPDNQDAVPQ-UHFFFAOYSA-N
XLogP2.27
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine (CID 110449655) is 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine is CN(C)c1cccc2c1CN(CCc1nccs1)C2CN.
What is the InChIKey of 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is JBXLXPDNQDAVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-19(2)14-5-3-4-12-13(14)11-20(15(12)10-17)8-6-16-18-7-9-21-16/h3-5,7,9,15H,6,8,10-11,17H2,1-2H3.
What are the key properties of 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine?
1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 302.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N,N-dimethyl-2-[2-(1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 110449655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).