3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine

C16H28N2OS — CID 106676110

IUPAC3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine
SMILESCOC(C)(C)CC(NC(C)C)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H28N2OS/c1-11(2)17-13(10-16(3,4)19-5)15-18-12-8-6-7-9-14(12)20-15/h11,13,17H,6-10H2,1-5H3
InChIKeyOALKWBIIBGMHQC-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.88
Rot. Bonds6

About 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine

3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine (PubChem CID 106676110) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine
PubChem CID106676110
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine
SMILESCOC(C)(C)CC(NC(C)C)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H28N2OS/c1-11(2)17-13(10-16(3,4)19-5)15-18-12-8-6-7-9-14(12)20-15/h11,13,17H,6-10H2,1-5H3
InChIKeyOALKWBIIBGMHQC-UHFFFAOYSA-N
XLogP3.88
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine?
The IUPAC name of 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine (CID 106676110) is 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine.
What is the SMILES notation for 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine?
The canonical SMILES for 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine is COC(C)(C)CC(NC(C)C)c1nc2c(s1)CCCC2.
What is the InChIKey of 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine?
The InChIKey is OALKWBIIBGMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-11(2)17-13(10-16(3,4)19-5)15-18-12-8-6-7-9-14(12)20-15/h11,13,17H,6-10H2,1-5H3.
What are the key properties of 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine?
3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine has a molecular weight of 296.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine is sourced from PubChem (CID 106676110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).