[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium

C14H20N3+ — CID 8024766

IUPAC[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C14H19N3/c1-3-10-16-12-13-5-7-14(8-6-13)17(2)11-4-9-15/h3,5-8,16H,1,4,10-12H2,2H3/p+1
InChIKeyKJTGKHZCYZIZLS-UHFFFAOYSA-O
MW230.33 g/mol
LogP1.29
Rot. Bonds7

About [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium

[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium (PubChem CID 8024766) has the molecular formula C14H20N3+ and a molecular weight of 230.33 g/mol. Its IUPAC name is [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium.

Molecular Properties

Compound Name[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
PubChem CID8024766
Molecular FormulaC14H20N3+
Molecular Weight230.33 g/mol
Exact Mass230.17
IUPAC Name[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C14H19N3/c1-3-10-16-12-13-5-7-14(8-6-13)17(2)11-4-9-15/h3,5-8,16H,1,4,10-12H2,2H3/p+1
InChIKeyKJTGKHZCYZIZLS-UHFFFAOYSA-O
XLogP1.29
TPSA43.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
CID 143644079
[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9466844
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
CID 9300138
3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
CID 146609408
3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
CID 134118093
3-[[6-(1-hydroxyethyl)-3-pyridinyl]-methylamino]propanenitrile
CID 83131425
3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile
CID 23815947
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propanenitrile
CID 115230731

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium?
The IUPAC name of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium (CID 8024766) is [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium.
What is the SMILES notation for [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium?
The canonical SMILES for [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium is C=CC[NH2+]Cc1ccc(N(C)CCC#N)cc1.
What is the InChIKey of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium?
The InChIKey is KJTGKHZCYZIZLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3/c1-3-10-16-12-13-5-7-14(8-6-13)17(2)11-4-9-15/h3,5-8,16H,1,4,10-12H2,2H3/p+1.
What are the key properties of [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium?
[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium has a molecular weight of 230.33 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium is sourced from PubChem (CID 8024766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).