N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine

C16H23N3O2 — CID 116803276

IUPACN-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(OCCOc2cnn(CC)c2)c1
InChIInChI=1S/C16H23N3O2/c1-3-17-11-14-6-5-7-15(10-14)20-8-9-21-16-12-18-19(4-2)13-16/h5-7,10,12-13,17H,3-4,8-9,11H2,1-2H3
InChIKeyOBUHGKGFUKVHKA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.47
Rot. Bonds9

About N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine

N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine (PubChem CID 116803276) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine
PubChem CID116803276
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(OCCOc2cnn(CC)c2)c1
InChIInChI=1S/C16H23N3O2/c1-3-17-11-14-6-5-7-15(10-14)20-8-9-21-16-12-18-19(4-2)13-16/h5-7,10,12-13,17H,3-4,8-9,11H2,1-2H3
InChIKeyOBUHGKGFUKVHKA-UHFFFAOYSA-N
XLogP2.47
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]ethanamine
CID 54962036
N-[[3-(2-ethoxyethoxy)phenyl]methyl]ethanamine
CID 43457063
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[[3-(2-propoxyethoxy)phenyl]methyl]ethanamine
CID 62450058
N-methyl-1-[3-[2-(1-methylpyrazol-4-yl)oxyethoxy]phenyl]methanamine
CID 116793642
N-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]ethanamine
CID 104560645
N-[[3-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methyl]-2-methylpropan-2-amine
CID 116803349
N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 55110916
[3-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanol
CID 62127102
1-ethyl-4-[(3-ethylphenoxy)methyl]pyrazole
CID 64764003
N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]propan-2-amine
CID 55074731
3-[3-(ethylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324546

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine (CID 116803276) is N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine is CCNCc1cccc(OCCOc2cnn(CC)c2)c1.
What is the InChIKey of N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine?
The InChIKey is OBUHGKGFUKVHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-17-11-14-6-5-7-15(10-14)20-8-9-21-16-12-18-19(4-2)13-16/h5-7,10,12-13,17H,3-4,8-9,11H2,1-2H3.
What are the key properties of N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine?
N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine has a molecular weight of 289.38 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 116803276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).