2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile

C14H18N2 — CID 107937089

IUPAC2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile
SMILESCNC/C(=C/c1ccccc1C#N)C(C)C
InChIInChI=1S/C14H18N2/c1-11(2)14(10-16-3)8-12-6-4-5-7-13(12)9-15/h4-8,11,16H,10H2,1-3H3/b14-8-
InChIKeyCIEFHYINLIFRDT-ZSOIEALJSA-N
MW214.31 g/mol
LogP2.82
Rot. Bonds4

About 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile

2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile (PubChem CID 107937089) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile
PubChem CID107937089
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile
SMILESCNC/C(=C/c1ccccc1C#N)C(C)C
InChIInChI=1S/C14H18N2/c1-11(2)14(10-16-3)8-12-6-4-5-7-13(12)9-15/h4-8,11,16H,10H2,1-3H3/b14-8-
InChIKeyCIEFHYINLIFRDT-ZSOIEALJSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10517136
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2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
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2-methyl-3-[3-(methylamino)prop-1-enyl]benzonitrile
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N-(2-cyanophenyl)-2-(methylamino)acetamide
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2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile
CID 79342683
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
2-[2-cyano-2-[2-(dimethylamino)ethylsulfonyl]ethenyl]benzonitrile
CID 70609849
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
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CID 79338998

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile (CID 107937089) is 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile is CNC/C(=C/c1ccccc1C#N)C(C)C.
What is the InChIKey of 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile?
The InChIKey is CIEFHYINLIFRDT-ZSOIEALJSA-N. The full InChI is InChI=1S/C14H18N2/c1-11(2)14(10-16-3)8-12-6-4-5-7-13(12)9-15/h4-8,11,16H,10H2,1-3H3/b14-8-.
What are the key properties of 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile?
2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methyl-2-(methylaminomethyl)but-1-enyl]benzonitrile is sourced from PubChem (CID 107937089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).