2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile

C15H18N4O — CID 103005192

IUPAC2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCn1nccc1CCNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-19-14(6-9-18-19)5-8-17-12-13-3-2-4-15(11-13)20-10-7-16/h2-4,6,9,11,17H,5,8,10,12H2,1H3
InChIKeyCAIKKDIUICSWEU-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile

2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 103005192) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
PubChem CID103005192
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCn1nccc1CCNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-19-14(6-9-18-19)5-8-17-12-13-3-2-4-15(11-13)20-10-7-16/h2-4,6,9,11,17H,5,8,10,12H2,1H3
InChIKeyCAIKKDIUICSWEU-UHFFFAOYSA-N
XLogP1.65
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.65
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

2-(2-methylpyrazol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 104694287
2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 61212969
N-[(3-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694342
N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694451
2-(3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 25248276
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
N-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694398
1-[3-(3-methoxypropoxy)phenyl]-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 86867695
1-(3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine;hydrochloride
CID 126965504
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
N-[(2-methylpyrazol-3-yl)methyl]-1-(3-propan-2-yloxyphenyl)methanamine
CID 55137874
2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43768806

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile (CID 103005192) is 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile is Cn1nccc1CCNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is CAIKKDIUICSWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-19-14(6-9-18-19)5-8-17-12-13-3-2-4-15(11-13)20-10-7-16/h2-4,6,9,11,17H,5,8,10,12H2,1H3.
What are the key properties of 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile has a molecular weight of 270.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 103005192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).