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

C16H22N2OS — CID 62598247

IUPAC3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine
SMILESCc1csc(-c2ccc(OCCCNC(C)C)cc2)n1
InChIInChI=1S/C16H22N2OS/c1-12(2)17-9-4-10-19-15-7-5-14(6-8-15)16-18-13(3)11-20-16/h5-8,11-12,17H,4,9-10H2,1-3H3
InChIKeyRTDQBEKXQLLDJW-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.89
Rot. Bonds7

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

3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 62598247) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine
PubChem CID62598247
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine
SMILESCc1csc(-c2ccc(OCCCNC(C)C)cc2)n1
InChIInChI=1S/C16H22N2OS/c1-12(2)17-9-4-10-19-15-7-5-14(6-8-15)16-18-13(3)11-20-16/h5-8,11-12,17H,4,9-10H2,1-3H3
InChIKeyRTDQBEKXQLLDJW-UHFFFAOYSA-N
XLogP3.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.89
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-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine (CID 62598247) is 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine is Cc1csc(-c2ccc(OCCCNC(C)C)cc2)n1.
What is the InChIKey of 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is RTDQBEKXQLLDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12(2)17-9-4-10-19-15-7-5-14(6-8-15)16-18-13(3)11-20-16/h5-8,11-12,17H,4,9-10H2,1-3H3.
What are the key properties of 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine?
3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62598247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).