2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C13H22N2OS — CID 116727661

IUPAC2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCC(OC)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C13H22N2OS/c1-4-6-11(16-3)13-15-10-8-5-7-9(14-2)12(10)17-13/h9,11,14H,4-8H2,1-3H3
InChIKeyDIMGPCBPSVFCNQ-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.23
Rot. Bonds5

About 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 116727661) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID116727661
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCC(OC)c1nc2c(s1)C(NC)CCC2
InChIInChI=1S/C13H22N2OS/c1-4-6-11(16-3)13-15-10-8-5-7-9(14-2)12(10)17-13/h9,11,14H,4-8H2,1-3H3
InChIKeyDIMGPCBPSVFCNQ-UHFFFAOYSA-N
XLogP3.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methoxybutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 116728212
2-(1-methoxypropyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116727681
2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 116727487
2-[ethoxy(phenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116774431
N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 54444371
N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 65128529
2-(4-methoxyoxan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116774433
2-N-[2-(dimethylamino)ethyl]-7-N-methyl-2-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62752724
2-(3,3-dimethylbutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 114211917
2-N-ethyl-2-N-(2-methoxyethyl)-7-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62753608
N-methyl-2-(oxan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62386843
N-ethyl-2-(2-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 113391637

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 116727661) is 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCCC(OC)c1nc2c(s1)C(NC)CCC2.
What is the InChIKey of 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is DIMGPCBPSVFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-6-11(16-3)13-15-10-8-5-7-9(14-2)12(10)17-13/h9,11,14H,4-8H2,1-3H3.
What are the key properties of 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 254.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 116727661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).