3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride

C137H145BBrClN16O9 — CID 158515977

About 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride

3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride (PubChem CID 158515977) has the molecular formula C137H145BBrClN16O9 and a molecular weight of 2285.94 g/mol. Its IUPAC name is 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride
• PubChem CID: 158515977
• Molecular Formula: C137H145BBrClN16O9
• Molecular Weight: 2285.94 g/mol
• Exact Mass: 2283.03
• IUPAC Name: 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride
• SMILES: C=O.CC1(C)OB(c2ccc(C#N)nc2)OC1(C)C.CCOC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1.CCONC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1.CN(CCCc1ccccc1)Cc1cccc(-c2ccc(C#N)nc2)c1.Cl.N#Cc1ccc(-c2cccc(C=O)c2)cn1.N#Cc1ccc(-c2cccc(CNCCCc3ccccc3)c2)cn1.NCCCc1ccccc1.O=Cc1cccc(Br)c1
• InChI: InChI=1S/C25H29N3O2.C25H28N2O2.C23H23N3.C22H21N3.C13H8N2O.C12H15BN2O2.C9H13N.C7H5BrO.CH2O.ClH/c1-3-30-27-25(29)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-28(2)16-8-12-20-9-5-4-6-10-20;1-3-29-25(28)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-27(2)16-8-12-20-9-5-4-6-10-20;1-26(14-6-10-19-7-3-2-4-8-19)18-20-9-5-11-21(15-20)22-12-13-23(16-24)25-17-22;23-15-22-12-11-21(17-25-22)20-10-4-8-19(14-20)16-24-13-5-9-18-6-2-1-3-7-18;14-7-13-5-4-12(8-15-13)11-3-1-2-10(6-11)9-16;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;10-8-4-7-9-5-2-1-3-6-9;8-7-3-1-2-6(4-7)5-9;1-2;/h4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3,(H,27,29);4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3;2-5,7-9,11-13,15,17H,6,10,14,18H2,1H3;1-4,6-8,10-12,14,17,24H,5,9,13,16H2;1-6,8-9H;5-6,8H,1-4H3;1-3,5-6H,4,7-8,10H2;1-5H;1H2;1H
• InChIKey: VCFKOVQWJSHWNJ-UHFFFAOYSA-N
• XLogP: 26.27
• TPSA: 354.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2285.94
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride?

The IUPAC name of 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride (CID 158515977) is 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride.

What is the SMILES notation for 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride?

The canonical SMILES for 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride is C=O.CC1(C)OB(c2ccc(C#N)nc2)OC1(C)C.CCOC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1.CCONC(=O)c1ccc(-c2cccc(CN(C)CCCc3ccccc3)c2)cn1.CN(CCCc1ccccc1)Cc1cccc(-c2ccc(C#N)nc2)c1.Cl.N#Cc1ccc(-c2cccc(C=O)c2)cn1.N#Cc1ccc(-c2cccc(CNCCCc3ccccc3)c2)cn1.NCCCc1ccccc1.O=Cc1cccc(Br)c1.

What is the InChIKey of 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride?

The InChIKey is VCFKOVQWJSHWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.C25H28N2O2.C23H23N3.C22H21N3.C13H8N2O.C12H15BN2O2.C9H13N.C7H5BrO.CH2O.ClH/c1-3-30-27-25(29)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-28(2)16-8-12-20-9-5-4-6-10-20;1-3-29-25(28)24-15-14-23(18-26-24)22-13-7-11-21(17-22)19-27(2)16-8-12-20-9-5-4-6-10-20;1-26(14-6-10-19-7-3-2-4-8-19)18-20-9-5-11-21(15-20)22-12-13-23(16-24)25-17-22;23-15-22-12-11-21(17-25-22)20-10-4-8-19(14-20)16-24-13-5-9-18-6-2-1-3-7-18;14-7-13-5-4-12(8-15-13)11-3-1-2-10(6-11)9-16;1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9;10-8-4-7-9-5-2-1-3-6-9;8-7-3-1-2-6(4-7)5-9;1-2;/h4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3,(H,27,29);4-7,9-11,13-15,17-18H,3,8,12,16,19H2,1-2H3;2-5,7-9,11-13,15,17H,6,10,14,18H2,1H3;1-4,6-8,10-12,14,17,24H,5,9,13,16H2;1-6,8-9H;5-6,8H,1-4H3;1-3,5-6H,4,7-8,10H2;1-5H;1H2;1H.

What are the key properties of 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride?

3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride has a molecular weight of 2285.94 g/mol, XLogP of 26.27, 40 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 158515977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).