2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C17H22N2OS — CID 116774431

IUPAC2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCOC(c1ccccc1)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C17H22N2OS/c1-3-20-15(12-8-5-4-6-9-12)17-19-14-11-7-10-13(18-2)16(14)21-17/h4-6,8-9,13,15,18H,3,7,10-11H2,1-2H3
InChIKeySEGUGQSYMSLJRK-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.87
Rot. Bonds5

About 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 116774431) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID116774431
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCOC(c1ccccc1)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C17H22N2OS/c1-3-20-15(12-8-5-4-6-9-12)17-19-14-11-7-10-13(18-2)16(14)21-17/h4-6,8-9,13,15,18H,3,7,10-11H2,1-2H3
InChIKeySEGUGQSYMSLJRK-UHFFFAOYSA-N
XLogP3.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 116774431) is 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCOC(c1ccccc1)c1nc2c(s1)C(NC)CCC2.
What is the InChIKey of 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is SEGUGQSYMSLJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-20-15(12-8-5-4-6-9-12)17-19-14-11-7-10-13(18-2)16(14)21-17/h4-6,8-9,13,15,18H,3,7,10-11H2,1-2H3.
What are the key properties of 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 302.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 116774431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).