N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine

C17H22N2OS — CID 46982420

IUPACN-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESC=C(C)COc1cccc(CN(C)C(C)c2nccs2)c1
InChIInChI=1S/C17H22N2OS/c1-13(2)12-20-16-7-5-6-15(10-16)11-19(4)14(3)17-18-8-9-21-17/h5-10,14H,1,11-12H2,2-4H3
InChIKeyHKGGUYYPXNWUDJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.29
Rot. Bonds7

About N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine

N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 46982420) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID46982420
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESC=C(C)COc1cccc(CN(C)C(C)c2nccs2)c1
InChIInChI=1S/C17H22N2OS/c1-13(2)12-20-16-7-5-6-15(10-16)11-19(4)14(3)17-18-8-9-21-17/h5-10,14H,1,11-12H2,2-4H3
InChIKeyHKGGUYYPXNWUDJ-UHFFFAOYSA-N
XLogP4.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 46982420) is N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine is C=C(C)COc1cccc(CN(C)C(C)c2nccs2)c1.
What is the InChIKey of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is HKGGUYYPXNWUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13(2)12-20-16-7-5-6-15(10-16)11-19(4)14(3)17-18-8-9-21-17/h5-10,14H,1,11-12H2,2-4H3.
What are the key properties of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine?
N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 302.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 46982420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).