N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H23F3N2OS — CID 116730817

IUPACN-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(OCC)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H23F3N2OS/c1-5-7-18-8-10-12(14(15,16)17)19-13(21-10)11(9(3)4)20-6-2/h9,11,18H,5-8H2,1-4H3
InChIKeyDMMNQMCGJWVTJQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.40
Rot. Bonds8

About N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 116730817) has the molecular formula C14H23F3N2OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID116730817
Molecular FormulaC14H23F3N2OS
Molecular Weight324.41 g/mol
Exact Mass324.15
IUPAC NameN-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(C(OCC)C(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H23F3N2OS/c1-5-7-18-8-10-12(14(15,16)17)19-13(21-10)11(9(3)4)20-6-2/h9,11,18H,5-8H2,1-4H3
InChIKeyDMMNQMCGJWVTJQ-UHFFFAOYSA-N
XLogP4.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.40
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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Related Compounds

N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116730815
N-[[2-[cyclopropyl(ethoxy)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116730811
N-[[2-(1-ethoxy-2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114364038
N-[[4-cyclopropyl-2-(1-ethoxy-2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367391
N-[[4-tert-butyl-2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362860
N-[[2-(1-methoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116730847
N-[[2-(1-ethoxyethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 113459642
N-[[2-(1-ethoxypropyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365184
N-[[2-(1-ethoxy-2-methylpropyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368736
N-[[2-[cyclopropyl(ethoxy)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 116730822
N-[[4-cyclopropyl-2-(1-ethoxy-2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114367234
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62403726

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 116730817) is N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(C(OCC)C(C)C)nc1C(F)(F)F.
What is the InChIKey of N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is DMMNQMCGJWVTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2OS/c1-5-7-18-8-10-12(14(15,16)17)19-13(21-10)11(9(3)4)20-6-2/h9,11,18H,5-8H2,1-4H3.
What are the key properties of N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 324.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-ethoxy-2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 116730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).