2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C127H123BBr2Cl5N13O21 — CID 162032877

About 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 162032877) has the molecular formula C127H123BBr2Cl5N13O21 and a molecular weight of 2515.34 g/mol. Its IUPAC name is 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 162032877
• Molecular Formula: C127H123BBr2Cl5N13O21
• Molecular Weight: 2515.34 g/mol
• Exact Mass: 2509.59
• IUPAC Name: 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(Br)cccc1COc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl.Cc1c(Br)cccc1COc1cc(OCc2cncc(C#N)c2)c(CNCCO)cc1Cl.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CCCCO)cc2Cl)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.NCCO.NC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C47H40Cl2N4O6.C28H28BClN2O5.C24H23BrClN3O3.C22H16BrClN2O3.C4H9NO3.C2H7NO/c1-30-37(28-58-46-17-44(36(15-42(46)48)7-3-4-12-54)56-26-34-13-32(19-50)21-52-23-34)8-5-10-40(30)41-11-6-9-38(31(41)2)29-59-47-18-45(39(25-55)16-43(47)49)57-27-35-14-33(20-51)22-53-24-35;1-18-21(7-6-8-23(18)29-36-27(2,3)28(4,5)37-29)17-35-26-11-25(22(15-33)10-24(26)30)34-16-20-9-19(12-31)13-32-14-20;1-16-19(3-2-4-21(16)25)15-32-24-9-23(20(8-22(24)26)13-28-5-6-30)31-14-18-7-17(10-27)11-29-12-18;1-14-17(3-2-4-19(14)23)13-29-22-7-21(18(11-27)6-20(22)24)28-12-16-5-15(8-25)9-26-10-16;5-2-3(6)1-4(7)8;3-1-2-4/h5-6,8-11,13-18,21-25,54H,3-4,7,12,26-29H2,1-2H3;6-11,13-15H,16-17H2,1-5H3;2-4,7-9,11-12,28,30H,5-6,13-15H2,1H3;2-7,9-11H,12-13H2,1H3;3,6H,1-2,5H2,(H,7,8);4H,1-3H2/t;;;;3-;/m....0./s1
• InChIKey: YWGKDUSVHBRGPS-QLWSQQALSA-N
• XLogP: 23.72
• TPSA: 527.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 47
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2515.34
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 162032877) is 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(Br)cccc1COc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl.Cc1c(Br)cccc1COc1cc(OCc2cncc(C#N)c2)c(CNCCO)cc1Cl.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CCCCO)cc2Cl)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.NCCO.NC[C@@H](O)CC(=O)O.

What is the InChIKey of 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is YWGKDUSVHBRGPS-QLWSQQALSA-N. The full InChI is InChI=1S/C47H40Cl2N4O6.C28H28BClN2O5.C24H23BrClN3O3.C22H16BrClN2O3.C4H9NO3.C2H7NO/c1-30-37(28-58-46-17-44(36(15-42(46)48)7-3-4-12-54)56-26-34-13-32(19-50)21-52-23-34)8-5-10-40(30)41-11-6-9-38(31(41)2)29-59-47-18-45(39(25-55)16-43(47)49)57-27-35-14-33(20-51)22-53-24-35;1-18-21(7-6-8-23(18)29-36-27(2,3)28(4,5)37-29)17-35-26-11-25(22(15-33)10-24(26)30)34-16-20-9-19(12-31)13-32-14-20;1-16-19(3-2-4-21(16)25)15-32-24-9-23(20(8-22(24)26)13-28-5-6-30)31-14-18-7-17(10-27)11-29-12-18;1-14-17(3-2-4-19(14)23)13-29-22-7-21(18(11-27)6-20(22)24)28-12-16-5-15(8-25)9-26-10-16;5-2-3(6)1-4(7)8;3-1-2-4/h5-6,8-11,13-18,21-25,54H,3-4,7,12,26-29H2,1-2H3;6-11,13-15H,16-17H2,1-5H3;2-4,7-9,11-12,28,30H,5-6,13-15H2,1H3;2-7,9-11H,12-13H2,1H3;3,6H,1-2,5H2,(H,7,8);4H,1-3H2/t;;;;3-;/m....0./s1.

What are the key properties of 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 2515.34 g/mol, XLogP of 23.72, 47 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;(3S)-4-amino-3-hydroxybutanoic acid;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[5-[(3-bromo-2-methylphenyl)methoxy]-4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-2-formyl-5-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162032877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).