N,N-dimethylethanamine;2-phenylprop-2-enenitrile

C13H18N2 — CID 21447873

IUPACN,N-dimethylethanamine;2-phenylprop-2-enenitrile
SMILESC=C(C#N)c1ccccc1.CCN(C)C
InChIInChI=1S/C9H7N.C4H11N/c1-8(7-10)9-5-3-2-4-6-9;1-4-5(2)3/h2-6H,1H2;4H2,1-3H3
InChIKeyLXUOFYJSJDESQW-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.79
Rot. Bonds2

About N,N-dimethylethanamine;2-phenylprop-2-enenitrile

N,N-dimethylethanamine;2-phenylprop-2-enenitrile (PubChem CID 21447873) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N,N-dimethylethanamine;2-phenylprop-2-enenitrile.

Molecular Properties

Compound NameN,N-dimethylethanamine;2-phenylprop-2-enenitrile
PubChem CID21447873
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN,N-dimethylethanamine;2-phenylprop-2-enenitrile
SMILESC=C(C#N)c1ccccc1.CCN(C)C
InChIInChI=1S/C9H7N.C4H11N/c1-8(7-10)9-5-3-2-4-6-9;1-4-5(2)3/h2-6H,1H2;4H2,1-3H3
InChIKeyLXUOFYJSJDESQW-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylsulfonylphenyl)prop-2-enenitrile
CID 116843132
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
N,N-dimethylethanamine;toluene
CID 19833465
2,3-dihydrothiophene;2-phenylprop-2-enenitrile
CID 159664982
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
but-1-en-2-ylbenzene;prop-2-enenitrile
CID 160693211
oct-1-en-3-yn-2-ylbenzene
CID 86242377
2-(1,2-diphenylprop-2-enylidene)propanedinitrile
CID 100995628
(E)-3-ethyl-4-(oxomethylidene)-2-phenylhex-2-enenitrile
CID 134895793
2-[(E)-3-(dimethylamino)-3-phenylprop-2-enylidene]propanedinitrile
CID 99722803
(E)-2-phenyl-3-(propylamino)but-2-enenitrile
CID 56652832

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;2-phenylprop-2-enenitrile?
The IUPAC name of N,N-dimethylethanamine;2-phenylprop-2-enenitrile (CID 21447873) is N,N-dimethylethanamine;2-phenylprop-2-enenitrile.
What is the SMILES notation for N,N-dimethylethanamine;2-phenylprop-2-enenitrile?
The canonical SMILES for N,N-dimethylethanamine;2-phenylprop-2-enenitrile is C=C(C#N)c1ccccc1.CCN(C)C.
What is the InChIKey of N,N-dimethylethanamine;2-phenylprop-2-enenitrile?
The InChIKey is LXUOFYJSJDESQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C4H11N/c1-8(7-10)9-5-3-2-4-6-9;1-4-5(2)3/h2-6H,1H2;4H2,1-3H3.
What are the key properties of N,N-dimethylethanamine;2-phenylprop-2-enenitrile?
N,N-dimethylethanamine;2-phenylprop-2-enenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;2-phenylprop-2-enenitrile is sourced from PubChem (CID 21447873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).