3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine

C12H22N2OS — CID 28781590

IUPAC3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCc1nc(CNCCCOCC(C)C)cs1
InChIInChI=1S/C12H22N2OS/c1-10(2)8-15-6-4-5-13-7-12-9-16-11(3)14-12/h9-10,13H,4-8H2,1-3H3
InChIKeyPPEJTIXUWSULTF-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.60
Rot. Bonds8

About 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine

3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 28781590) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
PubChem CID28781590
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCc1nc(CNCCCOCC(C)C)cs1
InChIInChI=1S/C12H22N2OS/c1-10(2)8-15-6-4-5-13-7-12-9-16-11(3)14-12/h9-10,13H,4-8H2,1-3H3
InChIKeyPPEJTIXUWSULTF-UHFFFAOYSA-N
XLogP2.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 28781590) is 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine is Cc1nc(CNCCCOCC(C)C)cs1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The InChIKey is PPEJTIXUWSULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-10(2)8-15-6-4-5-13-7-12-9-16-11(3)14-12/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine?
3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 28781590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).