2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile

C13H16N2O — CID 103339020

IUPAC2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile
SMILESC=CCN(CCOC)c1ccccc1C#N
InChIInChI=1S/C13H16N2O/c1-3-8-15(9-10-16-2)13-7-5-4-6-12(13)11-14/h3-7H,1,8-10H2,2H3
InChIKeyFZLXZFMEZHUKDN-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.20
Rot. Bonds6

About 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile

2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile (PubChem CID 103339020) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile
PubChem CID103339020
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile
SMILESC=CCN(CCOC)c1ccccc1C#N
InChIInChI=1S/C13H16N2O/c1-3-8-15(9-10-16-2)13-7-5-4-6-12(13)11-14/h3-7H,1,8-10H2,2H3
InChIKeyFZLXZFMEZHUKDN-UHFFFAOYSA-N
XLogP2.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103339028
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449
[2-chloro-6-[2-methoxyethyl(prop-2-enyl)amino]phenyl]methanol
CID 103339584
2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
2-[2-methoxyethyl(prop-2-enyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 103339000
1-[2-methoxy-6-[2-methoxyethyl(prop-2-enyl)amino]phenyl]ethanol
CID 103339602
2-[ethyl(propyl)amino]benzonitrile
CID 43268868
2-[bis(2-cyanoethyl)amino]benzonitrile
CID 59557664
2-[1-(ethylamino)ethyl]-3-methoxy-N-(2-methoxyethyl)-N-prop-2-enylaniline
CID 103339209
1-[5-bromo-2-[2-methoxyethyl(prop-2-enyl)amino]phenyl]ethanol
CID 103339600
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
4-[bis(2-methoxyethyl)amino]benzonitrile
CID 60754027

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile?
The IUPAC name of 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile (CID 103339020) is 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile.
What is the SMILES notation for 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile?
The canonical SMILES for 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile is C=CCN(CCOC)c1ccccc1C#N.
What is the InChIKey of 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile?
The InChIKey is FZLXZFMEZHUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-8-15(9-10-16-2)13-7-5-4-6-12(13)11-14/h3-7H,1,8-10H2,2H3.
What are the key properties of 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile?
2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile is sourced from PubChem (CID 103339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).