2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine

C99H145FN8OS — CID 158585363

About 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine

2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine (PubChem CID 158585363) has the molecular formula C99H145FN8OS and a molecular weight of 1514.37 g/mol. Its IUPAC name is 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine
• PubChem CID: 158585363
• Molecular Formula: C99H145FN8OS
• Molecular Weight: 1514.37 g/mol
• Exact Mass: 1513.12
• IUPAC Name: 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine
• SMILES: CC(C)CC(CNCCCc1ccccc1)NC/C=C/c1ccccc1.CC(C)CC(CNCCCc1ccccc1)NCc1ccc(C(C)C)cc1.CCOc1ccccc1CNC(CNCCCc1ccccc1)CC(C)C.Fc1ccc(CCCNCC(Cc2ccsc2)NC2CCC3CCCCC3C2)cc1
• InChI: InChI=1S/C26H37FN2S.C25H38N2.C24H36N2O.C24H34N2/c27-24-10-7-20(8-11-24)4-3-14-28-18-26(16-21-13-15-30-19-21)29-25-12-9-22-5-1-2-6-23(22)17-25;1-20(2)17-25(19-26-16-8-11-22-9-6-5-7-10-22)27-18-23-12-14-24(15-13-23)21(3)4;1-4-27-24-15-9-8-14-22(24)18-26-23(17-20(2)3)19-25-16-10-13-21-11-6-5-7-12-21;1-21(2)19-24(26-18-10-16-23-13-7-4-8-14-23)20-25-17-9-15-22-11-5-3-6-12-22/h7-8,10-11,13,15,19,22-23,25-26,28-29H,1-6,9,12,14,16-18H2;5-7,9-10,12-15,20-21,25-27H,8,11,16-19H2,1-4H3;5-9,11-12,14-15,20,23,25-26H,4,10,13,16-19H2,1-3H3;3-8,10-14,16,21,24-26H,9,15,17-20H2,1-2H3/b;;;16-10+
• InChIKey: HTTKOVMIZFLIGK-CTAZUBBASA-N
• XLogP: 21.24
• TPSA: 105.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.37
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine?

The IUPAC name of 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine (CID 158585363) is 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine.

What is the SMILES notation for 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine?

The canonical SMILES for 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine is CC(C)CC(CNCCCc1ccccc1)NC/C=C/c1ccccc1.CC(C)CC(CNCCCc1ccccc1)NCc1ccc(C(C)C)cc1.CCOc1ccccc1CNC(CNCCCc1ccccc1)CC(C)C.Fc1ccc(CCCNCC(Cc2ccsc2)NC2CCC3CCCCC3C2)cc1.

What is the InChIKey of 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine?

The InChIKey is HTTKOVMIZFLIGK-CTAZUBBASA-N. The full InChI is InChI=1S/C26H37FN2S.C25H38N2.C24H36N2O.C24H34N2/c27-24-10-7-20(8-11-24)4-3-14-28-18-26(16-21-13-15-30-19-21)29-25-12-9-22-5-1-2-6-23(22)17-25;1-20(2)17-25(19-26-16-8-11-22-9-6-5-7-10-22)27-18-23-12-14-24(15-13-23)21(3)4;1-4-27-24-15-9-8-14-22(24)18-26-23(17-20(2)3)19-25-16-10-13-21-11-6-5-7-12-21;1-21(2)19-24(26-18-10-16-23-13-7-4-8-14-23)20-25-17-9-15-22-11-5-3-6-12-22/h7-8,10-11,13,15,19,22-23,25-26,28-29H,1-6,9,12,14,16-18H2;5-7,9-10,12-15,20-21,25-27H,8,11,16-19H2,1-4H3;5-9,11-12,14-15,20,23,25-26H,4,10,13,16-19H2,1-3H3;3-8,10-14,16,21,24-26H,9,15,17-20H2,1-2H3/b;;;16-10+.

What are the key properties of 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine?

2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine has a molecular weight of 1514.37 g/mol, XLogP of 21.24, 47 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[3-(4-fluorophenyl)propyl]-3-thiophen-3-ylpropane-1,2-diamine;2-N-[(2-ethoxyphenyl)methyl]-4-methyl-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-2-N-[(E)-3-phenylprop-2-enyl]-1-N-(3-phenylpropyl)pentane-1,2-diamine;4-methyl-1-N-(3-phenylpropyl)-2-N-[(4-propan-2-ylphenyl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 158585363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).