(3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C94H102BBr2Cl4N21O10 — CID 167538845

About (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

(3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167538845) has the molecular formula C94H102BBr2Cl4N21O10 and a molecular weight of 1998.42 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167538845
• Molecular Formula: C94H102BBr2Cl4N21O10
• Molecular Weight: 1998.42 g/mol
• Exact Mass: 1993.53
• IUPAC Name: (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(N)c5)cc4n3)c2)cc(C)c1C.Clc1nc(Cl)c2ccc(Br)cc2n1.Nc1cccc(-c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)c1.Nc1cccc(B(O)O)c1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12
• InChI: InChI=1S/C31H33N7O2.C19H19ClN4O.C13H13BrClN3O.C12H15N3O3.C8H3BrCl2N2.C6H8BNO2.C5H11NO/c1-19-12-25(15-28(40-3)20(19)2)37-16-29(33-18-37)35-31-34-27-14-22(21-6-4-7-23(32)13-21)9-10-26(27)30(36-31)38-11-5-8-24(38)17-39;20-19-22-17-10-13(12-3-1-4-14(21)9-12)6-7-16(17)18(23-19)24-8-2-5-15(24)11-25;14-8-3-4-10-11(6-8)16-13(15)17-12(10)18-5-1-2-9(18)7-19;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;8-6-3-1-2-5(4-6)7(9)10;7-4-5-2-1-3-6-5/h4,6-7,9-10,12-16,18,24,39H,5,8,11,17,32H2,1-3H3,(H,34,35,36);1,3-4,6-7,9-10,15,25H,2,5,8,11,21H2;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;1-3H;1-4,9-10H,8H2;5-7H,1-4H2/t24-;15-;9-;;;;5-/m000...0/s1
• InChIKey: AXCBHWPCVVGAKN-JWKLKKAOSA-N
• XLogP: 15.75
• TPSA: 434.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.42
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167538845) is (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(N)c5)cc4n3)c2)cc(C)c1C.Clc1nc(Cl)c2ccc(Br)cc2n1.Nc1cccc(-c2ccc3c(N4CCC[C@H]4CO)nc(Cl)nc3c2)c1.Nc1cccc(B(O)O)c1.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Cl)nc2cc(Br)ccc12.

What is the InChIKey of (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is AXCBHWPCVVGAKN-JWKLKKAOSA-N. The full InChI is InChI=1S/C31H33N7O2.C19H19ClN4O.C13H13BrClN3O.C12H15N3O3.C8H3BrCl2N2.C6H8BNO2.C5H11NO/c1-19-12-25(15-28(40-3)20(19)2)37-16-29(33-18-37)35-31-34-27-14-22(21-6-4-7-23(32)13-21)9-10-26(27)30(36-31)38-11-5-8-24(38)17-39;20-19-22-17-10-13(12-3-1-4-14(21)9-12)6-7-16(17)18(23-19)24-8-2-5-15(24)11-25;14-8-3-4-10-11(6-8)16-13(15)17-12(10)18-5-1-2-9(18)7-19;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;9-4-1-2-5-6(3-4)12-8(11)13-7(5)10;8-6-3-1-2-5(4-6)7(9)10;7-4-5-2-1-3-6-5/h4,6-7,9-10,12-16,18,24,39H,5,8,11,17,32H2,1-3H3,(H,34,35,36);1,3-4,6-7,9-10,15,25H,2,5,8,11,21H2;3-4,6,9,19H,1-2,5,7H2;4-7H,13H2,1-3H3;1-3H;1-4,9-10H,8H2;5-7H,1-4H2/t24-;15-;9-;;;;5-/m000...0/s1.

What are the key properties of (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

(3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1998.42 g/mol, XLogP of 15.75, 18 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;[(2S)-1-[7-(3-aminophenyl)-2-chloroquinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-(7-bromo-2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;7-bromo-2,4-dichloroquinazoline;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167538845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).