N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine

C13H15ClN2OS — CID 104878449

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2ncc(Cl)s2)c1
InChIInChI=1S/C13H15ClN2OS/c1-10-3-2-4-11(7-10)17-6-5-15-9-13-16-8-12(14)18-13/h2-4,7-8,15H,5-6,9H2,1H3
InChIKeyFYLYROVWOWHUFR-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.27
Rot. Bonds6

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 104878449) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID104878449
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2ncc(Cl)s2)c1
InChIInChI=1S/C13H15ClN2OS/c1-10-3-2-4-11(7-10)17-6-5-15-9-13-16-8-12(14)18-13/h2-4,7-8,15H,5-6,9H2,1H3
InChIKeyFYLYROVWOWHUFR-UHFFFAOYSA-N
XLogP3.27
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.27
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-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 63001060
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042297
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-methylphenoxy)ethanamine
CID 115278977
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 60696154
5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine (CID 104878449) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2ncc(Cl)s2)c1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is FYLYROVWOWHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10-3-2-4-11(7-10)17-6-5-15-9-13-16-8-12(14)18-13/h2-4,7-8,15H,5-6,9H2,1H3.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 282.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 104878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).