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
-3.2369 0.1332 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 -0.2322 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 -0.1220 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 -0.5263 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 -0.4495 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 0.0408 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 0.4409 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 0.3606 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.1427 0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 0.0394 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 0.5362 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 -0.6265 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 -0.9133 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 -0.7637 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 0.8281 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 0.6866 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 0.9888 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -0.5638 0.7711 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