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
3.0664 1.0380 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 -0.0814 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 -0.1391 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -1.3606 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 -1.4097 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -0.2671 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1381 0.9048 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 0.9960 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 -0.3145 -0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 2.0200 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 1.0422 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -1.0006 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -2.2500 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -2.3487 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 1.8234 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 1.9871 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 0.4003 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -1.0399 -0.9156 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