[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

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CID 7471
N-ethyl-3-methylaniline
CID 7603
2-Amino-5-(diethylamino)toluene
CID 67364
N-Ethyl-N-benzylaniline
CID 7098
N,N-Diethyltoluene-2,5-diamine hydrochloride
CID 108623
N,N-diethyl-m-toluidine
CID 66679
3-Anilinopropionitrile
CID 14100
N,N'-Di-o-tolylethylenediamine
CID 66759
N-Phenyl-p-toluidine
CID 12109
Benzylaniline
CID 66028
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984

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).