3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one

C112H161Br4ClN24O17 — CID 162217635

About 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one

3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one (PubChem CID 162217635) has the molecular formula C112H161Br4ClN24O17 and a molecular weight of 2470.74 g/mol. Its IUPAC name is 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one.

Molecular Properties

• Compound Name: 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one
• PubChem CID: 162217635
• Molecular Formula: C112H161Br4ClN24O17
• Molecular Weight: 2470.74 g/mol
• Exact Mass: 2464.89
• IUPAC Name: 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one
• SMILES: CC(C)(C)OC(=O)CCCCCN.CCOc1nc(Cc2ccc(C(=O)NCCCCNC(=O)OC(C)(C)C)cc2)nc(NCCCBr)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCBr)n1.CCOc1nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCCCBr)n1.CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.CCOc1nc2nc(n1)NCCCCCCCCNC(=O)c1ccc(cc1)C2.NCCCBr
• InChI: InChI=1S/C25H37BrN6O4.C21H29N5O2.C20H27BrN4O3.C17H20ClN3O3.C16H19BrN4O3.C10H21NO2.C3H8BrN/c1-5-35-23-31-20(30-22(32-23)28-16-8-13-26)17-18-9-11-19(12-10-18)21(33)27-14-6-7-15-29-24(34)36-25(2,3)4;1-2-28-21-25-18-15-16-9-11-17(12-10-16)19(27)22-13-7-5-3-4-6-8-14-23-20(24-18)26-21;1-5-27-19-24-16(23-18(25-19)22-12-6-11-21)13-14-7-9-15(10-8-14)17(26)28-20(2,3)4;1-5-23-16-20-13(19-15(18)21-16)10-11-6-8-12(9-7-11)14(22)24-17(2,3)4;1-2-24-16-20-13(19-15(21-16)18-9-3-8-17)10-11-4-6-12(7-5-11)14(22)23;1-10(2,3)13-9(12)7-5-4-6-8-11;4-2-1-3-5/h9-12H,5-8,13-17H2,1-4H3,(H,27,33)(H,29,34)(H,28,30,31,32);9-12H,2-8,13-15H2,1H3,(H,22,27)(H,23,24,25,26);7-10H,5-6,11-13H2,1-4H3,(H,22,23,24,25);6-9H,5,10H2,1-4H3;4-7H,2-3,8-10H2,1H3,(H,22,23)(H,18,19,20,21);4-8,11H2,1-3H3;1-3,5H2
• InChIKey: ZTRKNIGXXCOBEA-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 552.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 46
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.74
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one?

The IUPAC name of 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one (CID 162217635) is 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one.

What is the SMILES notation for 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one?

The canonical SMILES for 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one is CC(C)(C)OC(=O)CCCCCN.CCOc1nc(Cc2ccc(C(=O)NCCCCNC(=O)OC(C)(C)C)cc2)nc(NCCCBr)n1.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCBr)n1.CCOc1nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCCCBr)n1.CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.CCOc1nc2nc(n1)NCCCCCCCCNC(=O)c1ccc(cc1)C2.NCCCBr.

What is the InChIKey of 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one?

The InChIKey is ZTRKNIGXXCOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrN6O4.C21H29N5O2.C20H27BrN4O3.C17H20ClN3O3.C16H19BrN4O3.C10H21NO2.C3H8BrN/c1-5-35-23-31-20(30-22(32-23)28-16-8-13-26)17-18-9-11-19(12-10-18)21(33)27-14-6-7-15-29-24(34)36-25(2,3)4;1-2-28-21-25-18-15-16-9-11-17(12-10-16)19(27)22-13-7-5-3-4-6-8-14-23-20(24-18)26-21;1-5-27-19-24-16(23-18(25-19)22-12-6-11-21)13-14-7-9-15(10-8-14)17(26)28-20(2,3)4;1-5-23-16-20-13(19-15(18)21-16)10-11-6-8-12(9-7-11)14(22)24-17(2,3)4;1-2-24-16-20-13(19-15(21-16)18-9-3-8-17)10-11-4-6-12(7-5-11)14(22)23;1-10(2,3)13-9(12)7-5-4-6-8-11;4-2-1-3-5/h9-12H,5-8,13-17H2,1-4H3,(H,27,33)(H,29,34)(H,28,30,31,32);9-12H,2-8,13-15H2,1H3,(H,22,27)(H,23,24,25,26);7-10H,5-6,11-13H2,1-4H3,(H,22,23,24,25);6-9H,5,10H2,1-4H3;4-7H,2-3,8-10H2,1H3,(H,22,23)(H,18,19,20,21);4-8,11H2,1-3H3;1-3,5H2.

What are the key properties of 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one?

3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one has a molecular weight of 2470.74 g/mol, XLogP of 20.27, 46 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopropan-1-amine;4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl 6-aminohexanoate;tert-butyl 4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;tert-butyl N-[4-[[4-[[4-(3-bromopropylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoyl]amino]butyl]carbamate;tert-butyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;5-ethoxy-4,6,8,17,24-pentazatricyclo[17.2.2.13,7]tetracosa-1(21),3(24),4,6,19,22-hexaen-18-one is sourced from PubChem (CID 162217635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).