3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine

C14H24N2S — CID 94270126

IUPAC3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine
SMILESCC(C)CCNCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H24N2S/c1-11(2)7-9-15-10-8-14-16-12-5-3-4-6-13(12)17-14/h11,15H,3-10H2,1-2H3
InChIKeyOEKSBYBKWIQIKM-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.20
Rot. Bonds6

About 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine

3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine (PubChem CID 94270126) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine
PubChem CID94270126
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine
SMILESCC(C)CCNCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H24N2S/c1-11(2)7-9-15-10-8-14-16-12-5-3-4-6-13(12)17-14/h11,15H,3-10H2,1-2H3
InChIKeyOEKSBYBKWIQIKM-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine (CID 94270126) is 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine is CC(C)CCNCCc1nc2c(s1)CCCC2.
What is the InChIKey of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine?
The InChIKey is OEKSBYBKWIQIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-11(2)7-9-15-10-8-14-16-12-5-3-4-6-13(12)17-14/h11,15H,3-10H2,1-2H3.
What are the key properties of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine?
3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine has a molecular weight of 252.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 94270126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).