2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile

C15H18N4O — CID 61212969

IUPAC2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCn1ccnc1CCNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-19-9-8-18-15(19)5-7-17-12-13-3-2-4-14(11-13)20-10-6-16/h2-4,8-9,11,17H,5,7,10,12H2,1H3
InChIKeyNMARYKCPNVSLEV-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile

2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 61212969) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
PubChem CID61212969
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCn1ccnc1CCNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-19-9-8-18-15(19)5-7-17-12-13-3-2-4-14(11-13)20-10-6-16/h2-4,8-9,11,17H,5,7,10,12H2,1H3
InChIKeyNMARYKCPNVSLEV-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-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 103005192
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146
3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzamide
CID 55136863
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43768806
2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
CID 43770866
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 63332310
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile (CID 61212969) is 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile is Cn1ccnc1CCNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is NMARYKCPNVSLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-19-9-8-18-15(19)5-7-17-12-13-3-2-4-14(11-13)20-10-6-16/h2-4,8-9,11,17H,5,7,10,12H2,1H3.
What are the key properties of 2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile?
2-[3-[[2-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 61212969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).