4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine

C13H24N2OS — CID 55120135

IUPAC4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
SMILESCc1nc(CC(N)CCOCCC(C)C)cs1
InChIInChI=1S/C13H24N2OS/c1-10(2)4-6-16-7-5-12(14)8-13-9-17-11(3)15-13/h9-10,12H,4-8,14H2,1-3H3
InChIKeyAPPKKXSNKVISKL-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.77
Rot. Bonds8

About 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine

4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine (PubChem CID 55120135) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
PubChem CID55120135
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
SMILESCc1nc(CC(N)CCOCCC(C)C)cs1
InChIInChI=1S/C13H24N2OS/c1-10(2)4-6-16-7-5-12(14)8-13-9-17-11(3)15-13/h9-10,12H,4-8,14H2,1-3H3
InChIKeyAPPKKXSNKVISKL-UHFFFAOYSA-N
XLogP2.77
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.77
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 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine?
The IUPAC name of 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine (CID 55120135) is 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine.
What is the SMILES notation for 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine?
The canonical SMILES for 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine is Cc1nc(CC(N)CCOCCC(C)C)cs1.
What is the InChIKey of 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine?
The InChIKey is APPKKXSNKVISKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-10(2)4-6-16-7-5-12(14)8-13-9-17-11(3)15-13/h9-10,12H,4-8,14H2,1-3H3.
What are the key properties of 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine?
4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine has a molecular weight of 256.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine is sourced from PubChem (CID 55120135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).