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
2.2823 1.8498 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 0.7140 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7429 0.0290 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4488 -1.1716 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 -1.9054 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -1.3745 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2929 -0.1816 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 0.5137 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 0.3529 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 2.3833 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 2.3089 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 0.3063 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 -1.5932 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -2.8443 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 -1.9065 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 1.4357 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 0.2275 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 0.8560 1.5400 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