4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile

C13H16N2O — CID 170496210

IUPAC4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile
SMILESCNCCC=Cc1cc(OC)ccc1C#N
InChIInChI=1S/C13H16N2O/c1-15-8-4-3-5-11-9-13(16-2)7-6-12(11)10-14/h3,5-7,9,15H,4,8H2,1-2H3
InChIKeyVTNBVQPVHMQIDR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.19
Rot. Bonds5

About 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile

4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile (PubChem CID 170496210) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile
PubChem CID170496210
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile
SMILESCNCCC=Cc1cc(OC)ccc1C#N
InChIInChI=1S/C13H16N2O/c1-15-8-4-3-5-11-9-13(16-2)7-6-12(11)10-14/h3,5-7,9,15H,4,8H2,1-2H3
InChIKeyVTNBVQPVHMQIDR-UHFFFAOYSA-N
XLogP2.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
(E)-4-(2-fluoro-4-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 103396908
4-methoxy-2-[(E)-2-methoxyethenyl]benzonitrile
CID 101247472
4-(2,5-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79592499
2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
CID 170495703
4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene
CID 126697562
2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
CID 170497358
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
N-[4-(2,5-dimethoxyphenyl)but-3-enyl]acetamide
CID 170488942
N-ethyl-4-(4-methoxy-2-methylphenyl)but-3-en-1-amine
CID 79589795
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile?
The IUPAC name of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile (CID 170496210) is 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile?
The canonical SMILES for 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile is CNCCC=Cc1cc(OC)ccc1C#N.
What is the InChIKey of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile?
The InChIKey is VTNBVQPVHMQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15-8-4-3-5-11-9-13(16-2)7-6-12(11)10-14/h3,5-7,9,15H,4,8H2,1-2H3.
What are the key properties of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile?
4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile is sourced from PubChem (CID 170496210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).