2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile

C15H20N2O2 — CID 106397256

IUPAC2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
SMILESC=CCCOCCNCc1ccccc1OCC#N
InChIInChI=1S/C15H20N2O2/c1-2-3-10-18-12-9-17-13-14-6-4-5-7-15(14)19-11-8-16/h2,4-7,17H,1,3,9-13H2
InChIKeyYXUKDYUWLGRHAG-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.27
Rot. Bonds10

About 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile

2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile (PubChem CID 106397256) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
PubChem CID106397256
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
SMILESC=CCCOCCNCc1ccccc1OCC#N
InChIInChI=1S/C15H20N2O2/c1-2-3-10-18-12-9-17-13-14-6-4-5-7-15(14)19-11-8-16/h2,4-7,17H,1,3,9-13H2
InChIKeyYXUKDYUWLGRHAG-UHFFFAOYSA-N
XLogP2.27
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
CID 83211795
1-[2-(2-but-3-enoxyethoxy)phenyl]-N-methylmethanamine
CID 62443049
3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile
CID 106401470
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-butoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 61170859
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733192
2-[2-[[2-[2-[2-[[2-(2-hydroxyethoxy)phenyl]methylamino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]ethanol
CID 102444898
2-but-3-enoxy-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
CID 106401757
2-[(2-but-3-enoxyethylamino)methyl]-6-methylphenol
CID 103923895
N-[[2-(2-but-3-enoxyethoxy)phenyl]methyl]cyclopropanamine
CID 62443050
2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
CID 106324858

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile (CID 106397256) is 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile is C=CCCOCCNCc1ccccc1OCC#N.
What is the InChIKey of 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is YXUKDYUWLGRHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-3-10-18-12-9-17-13-14-6-4-5-7-15(14)19-11-8-16/h2,4-7,17H,1,3,9-13H2.
What are the key properties of 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile?
2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106397256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).