Monomers
4-Vinylaniline
Identifiers
IUPAC name
4-ethenylaniline
InchI
InChI=1S/C8H9N/c1-2-7-3-5-8(9)6-4-7/h2-6H,1,9H2
InchI Key
LBSXSAXOLABXMF-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)N
Canonical SMILES
C=CC1=CC=C(C=C1)N
Isomeric SMILES
C=CC1=CC=C(C=C1)N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H9N
Heavy Atom Count
9
Molecular Weight
119.167
Exact Molecular Weight
119.0735
Valence Electrons
46
Radical Electrons
0
tPSA
26.02
MolLogP
1.9118
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
3.2280 -0.5072 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3796 0.3880 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 0.2063 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -0.8954 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -0.9981 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 0.0070 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 1.1275 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 1.2133 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 -0.1131 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -1.4169 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -0.3906 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 1.2852 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 -1.7187 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -1.8950 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 1.9180 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 2.0897 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -1.0205 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 0.7204 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
8 3 1 0
1 10 1 0
1 11 1 0
2 12 1 0
4 13 1 0
5 14 1 0
7 15 1 0
8 16 1 0
9 17 1 0
9 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers