Monomers
3-Vinylaniline
Identifiers
IUPAC name
3-ethenylaniline
InchI
InChI=1S/C8H9N/c1-2-7-4-3-5-8(9)6-7/h2-6H,1,9H2
InchI Key
IFSSSYDVRQSDSG-UHFFFAOYSA-N
SMILES
C=Cc1cccc(c1)N
Canonical SMILES
C=CC1=CC(=CC=C1)N
Isomeric SMILES
C=CC1=CC(=CC=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
3.1883 0.1338 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 0.8018 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 0.1441 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -1.2064 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 -1.7907 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 -1.0332 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 0.3471 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 0.9075 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 1.2063 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 0.6648 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 -0.9412 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 1.9037 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -1.8624 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -2.8625 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 -1.4552 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 1.9897 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 1.0498 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 2.0031 0.8206 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
7 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
6 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