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
3.2501 0.3380 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 -0.5731 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -0.2936 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -1.3199 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -1.1158 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 0.1608 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 1.1799 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 0.9421 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 0.3351 -0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 0.0751 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 1.3514 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 -1.6122 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 -2.3328 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 -1.9121 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 2.1802 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 1.7991 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 0.0285 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 0.7693 -1.0460 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