4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride

C132H184BrClN6O27 — CID 158576850

About 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride

4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride (PubChem CID 158576850) has the molecular formula C132H184BrClN6O27 and a molecular weight of 2402.30 g/mol. Its IUPAC name is 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride
• PubChem CID: 158576850
• Molecular Formula: C132H184BrClN6O27
• Molecular Weight: 2402.30 g/mol
• Exact Mass: 2399.21
• IUPAC Name: 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride
• SMILES: CC(=O)CCCOc1cccc(CCCCC(=O)OC(C)(C)C)c1.CC(=O)CCCOc1cccc(CCCN)c1.CC(=O)CCCOc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1.CC(C)(C)OC(=O)CCCCc1cccc(OCCCC(=O)O)c1.CC(C)(C)OC(=O)CCCCc1cccc(OCCCC(N)=O)c1.CCO.CCOC(=O)CCCBr.Cl.NCCCc1cccc(OCCCC(N)=O)c1.O=C1c2ccccc2C(=O)N1CCCc1cccc(O)c1
• InChI: InChI=1S/C22H23NO4.C20H30O4.C19H29NO4.C19H28O5.C17H15NO3.C14H21NO2.C13H20N2O2.C6H11BrO2.C2H6O.ClH/c1-16(24)7-6-14-27-18-10-4-8-17(15-18)9-5-13-23-21(25)19-11-2-3-12-20(19)22(23)26;1-16(21)9-8-14-23-18-12-7-11-17(15-18)10-5-6-13-19(22)24-20(2,3)4;2*1-19(2,3)24-18(22)12-5-4-8-15-9-6-10-16(14-15)23-13-7-11-17(20)21;19-13-7-3-5-12(11-13)6-4-10-18-16(20)14-8-1-2-9-15(14)17(18)21;1-12(16)5-4-10-17-14-8-2-6-13(11-14)7-3-9-15;14-8-2-5-11-4-1-6-12(10-11)17-9-3-7-13(15)16;1-2-9-6(8)4-3-5-7;1-2-3;/h2-4,8,10-12,15H,5-7,9,13-14H2,1H3;7,11-12,15H,5-6,8-10,13-14H2,1-4H3;6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H2,20,21);6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H,20,21);1-3,5,7-9,11,19H,4,6,10H2;2,6,8,11H,3-5,7,9-10,15H2,1H3;1,4,6,10H,2-3,5,7-9,14H2,(H2,15,16);2-5H2,1H3;3H,2H2,1H3;1H
• InChIKey: IIPMVOAWCISCME-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 502.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.30
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride?

The IUPAC name of 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride (CID 158576850) is 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride?

The canonical SMILES for 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride is CC(=O)CCCOc1cccc(CCCCC(=O)OC(C)(C)C)c1.CC(=O)CCCOc1cccc(CCCN)c1.CC(=O)CCCOc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1.CC(C)(C)OC(=O)CCCCc1cccc(OCCCC(=O)O)c1.CC(C)(C)OC(=O)CCCCc1cccc(OCCCC(N)=O)c1.CCO.CCOC(=O)CCCBr.Cl.NCCCc1cccc(OCCCC(N)=O)c1.O=C1c2ccccc2C(=O)N1CCCc1cccc(O)c1.

What is the InChIKey of 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride?

The InChIKey is IIPMVOAWCISCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4.C20H30O4.C19H29NO4.C19H28O5.C17H15NO3.C14H21NO2.C13H20N2O2.C6H11BrO2.C2H6O.ClH/c1-16(24)7-6-14-27-18-10-4-8-17(15-18)9-5-13-23-21(25)19-11-2-3-12-20(19)22(23)26;1-16(21)9-8-14-23-18-12-7-11-17(15-18)10-5-6-13-19(22)24-20(2,3)4;2*1-19(2,3)24-18(22)12-5-4-8-15-9-6-10-16(14-15)23-13-7-11-17(20)21;19-13-7-3-5-12(11-13)6-4-10-18-16(20)14-8-1-2-9-15(14)17(18)21;1-12(16)5-4-10-17-14-8-2-6-13(11-14)7-3-9-15;14-8-2-5-11-4-1-6-12(10-11)17-9-3-7-13(15)16;1-2-9-6(8)4-3-5-7;1-2-3;/h2-4,8,10-12,15H,5-7,9,13-14H2,1H3;7,11-12,15H,5-6,8-10,13-14H2,1-4H3;6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H2,20,21);6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H,20,21);1-3,5,7-9,11,19H,4,6,10H2;2,6,8,11H,3-5,7,9-10,15H2,1H3;1,4,6,10H,2-3,5,7-9,14H2,(H2,15,16);2-5H2,1H3;3H,2H2,1H3;1H.

What are the key properties of 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride?

4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 2402.30 g/mol, XLogP of 23.84, 63 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-aminopropyl)phenoxy]butanamide;5-[3-(3-aminopropyl)phenoxy]pentan-2-one;tert-butyl 5-[3-(4-amino-4-oxobutoxy)phenyl]pentanoate;tert-butyl 5-[3-(4-oxopentoxy)phenyl]pentanoate;ethanol;ethyl 4-bromobutanoate;2-[3-(3-hydroxyphenyl)propyl]isoindole-1,3-dione;4-[3-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenoxy]butanoic acid;2-[3-[3-(4-oxopentoxy)phenyl]propyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 158576850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).