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
2.7941 -1.1048 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 0.0801 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 0.3484 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 1.6718 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 1.9305 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 0.9036 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -0.3992 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 -0.6804 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -1.5021 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 -1.2169 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -1.9963 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 0.9287 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 2.4536 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 2.9797 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 1.1218 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 -1.7122 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 -1.5083 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 -2.2978 0.4610 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