1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide

C136H160N12O18S3 — CID 158884024

About 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide

1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide (PubChem CID 158884024) has the molecular formula C136H160N12O18S3 and a molecular weight of 2347.04 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
• PubChem CID: 158884024
• Molecular Formula: C136H160N12O18S3
• Molecular Weight: 2347.04 g/mol
• Exact Mass: 2345.11
• IUPAC Name: 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
• SMILES: CC(C)(C)OC(=O)CCCCN(Cc1ccc2occc2c1)Cc1ccc2occc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CNCC(C)(C)CCS(=O)(=O)c1ccc2occc2c1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2occc2c1.Cc1cnc(CNCc2ccc3occc3c2)cn1.c1cc(CNCc2ccc3occc3c2)ccn1.c1cc(NCc2ccc3occc3c2)ccn1
• InChI: InChI=1S/C27H31NO4.C24H32N2O4S.C23H29NO4S.C18H27NO3S.C15H15N3O.C15H14N2O.C14H12N2O/c1-27(2,3)32-26(29)6-4-5-13-28(18-20-7-9-24-22(16-20)11-14-30-24)19-21-8-10-25-23(17-21)12-15-31-25;1-18(2)16-26(31(28,29)21-10-11-24-20(15-21)12-13-30-24)17-23(27)22(25(3)4)14-19-8-6-5-7-9-19;1-17(2)14-24-15-22(25)20(12-18-6-4-3-5-7-18)16-29(26,27)21-8-9-23-19(13-21)10-11-28-23;1-14(2)12-19-13-18(3,4)8-10-23(20,21)16-5-6-17-15(11-16)7-9-22-17;1-11-7-18-14(10-17-11)9-16-8-12-2-3-15-13(6-12)4-5-19-15;1-2-15-14(5-8-18-15)9-13(1)11-17-10-12-3-6-16-7-4-12;1-2-14-12(5-8-17-14)9-11(1)10-16-13-3-6-15-7-4-13/h7-12,14-17H,4-6,13,18-19H2,1-3H3;5-13,15,18,22-23,27H,14,16-17H2,1-4H3;3-11,13,17,20,22,24-25H,12,14-16H2,1-2H3;5-7,9,11,14,19H,8,10,12-13H2,1-4H3;2-7,10,16H,8-9H2,1H3;1-9,17H,10-11H2;1-9H,10H2,(H,15,16)/t;22-,23+;20-,22-;;;;/m.01..../s1
• InChIKey: JDJRFUMPFJHNQN-BDJPEWQISA-N
• XLogP: 27.23
• TPSA: 395.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 48
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.04
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

The IUPAC name of 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide (CID 158884024) is 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide.

What is the SMILES notation for 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

The canonical SMILES for 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide is CC(C)(C)OC(=O)CCCCN(Cc1ccc2occc2c1)Cc1ccc2occc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CNCC(C)(C)CCS(=O)(=O)c1ccc2occc2c1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2occc2c1.Cc1cnc(CNCc2ccc3occc3c2)cn1.c1cc(CNCc2ccc3occc3c2)ccn1.c1cc(NCc2ccc3occc3c2)ccn1.

What is the InChIKey of 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

The InChIKey is JDJRFUMPFJHNQN-BDJPEWQISA-N. The full InChI is InChI=1S/C27H31NO4.C24H32N2O4S.C23H29NO4S.C18H27NO3S.C15H15N3O.C15H14N2O.C14H12N2O/c1-27(2,3)32-26(29)6-4-5-13-28(18-20-7-9-24-22(16-20)11-14-30-24)19-21-8-10-25-23(17-21)12-15-31-25;1-18(2)16-26(31(28,29)21-10-11-24-20(15-21)12-13-30-24)17-23(27)22(25(3)4)14-19-8-6-5-7-9-19;1-17(2)14-24-15-22(25)20(12-18-6-4-3-5-7-18)16-29(26,27)21-8-9-23-19(13-21)10-11-28-23;1-14(2)12-19-13-18(3,4)8-10-23(20,21)16-5-6-17-15(11-16)7-9-22-17;1-11-7-18-14(10-17-11)9-16-8-12-2-3-15-13(6-12)4-5-19-15;1-2-15-14(5-8-18-15)9-13(1)11-17-10-12-3-6-16-7-4-12;1-2-14-12(5-8-17-14)9-11(1)10-16-13-3-6-15-7-4-13/h7-12,14-17H,4-6,13,18-19H2,1-3H3;5-13,15,18,22-23,27H,14,16-17H2,1-4H3;3-11,13,17,20,22,24-25H,12,14-16H2,1-2H3;5-7,9,11,14,19H,8,10,12-13H2,1-4H3;2-7,10,16H,8-9H2,1H3;1-9,17H,10-11H2;1-9H,10H2,(H,15,16)/t;22-,23+;20-,22-;;;;/m.01..../s1.

What are the key properties of 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide has a molecular weight of 2347.04 g/mol, XLogP of 27.23, 48 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine;N-(1-benzofuran-5-ylmethyl)pyridin-4-amine;N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine;4-(1-benzofuran-5-ylsulfonyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;tert-butyl 5-[bis(1-benzofuran-5-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 158884024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).