2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine

C16H19ClN2O — CID 39396825

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCc1cc(OCCNCc2ccccn2)cc(C)c1Cl
InChIInChI=1S/C16H19ClN2O/c1-12-9-15(10-13(2)16(12)17)20-8-7-18-11-14-5-3-4-6-19-14/h3-6,9-10,18H,7-8,11H2,1-2H3
InChIKeyMZVGZIVPKATYMR-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.52
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine

2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 39396825) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID39396825
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCc1cc(OCCNCc2ccccn2)cc(C)c1Cl
InChIInChI=1S/C16H19ClN2O/c1-12-9-15(10-13(2)16(12)17)20-8-7-18-11-14-5-3-4-6-19-14/h3-6,9-10,18H,7-8,11H2,1-2H3
InChIKeyMZVGZIVPKATYMR-UHFFFAOYSA-N
XLogP3.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 112977163
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
2-(3-methyl-4-propan-2-ylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 60684901
N,N-dimethyl-3-[2-(pyridin-2-ylmethylamino)ethoxy]aniline
CID 62584977
2-(2,4-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 39358243
2-(5-bromo-2-methylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 107286479
2-(2-bromo-4-methylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 62598888
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
2-(2-bromo-4-methoxyphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 104708550
2-butan-2-yloxy-N-(pyridin-2-ylmethyl)ethanamine
CID 62583986
1-(4-chloro-3-methylphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633671
N-(pyridin-2-ylmethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66275980

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine (CID 39396825) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine is Cc1cc(OCCNCc2ccccn2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is MZVGZIVPKATYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-12-9-15(10-13(2)16(12)17)20-8-7-18-11-14-5-3-4-6-19-14/h3-6,9-10,18H,7-8,11H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine?
2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine has a molecular weight of 290.79 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 39396825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).