(E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine

C141H232F2N10O19 — CID 167553689

About (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine

(E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 167553689) has the molecular formula C141H232F2N10O19 and a molecular weight of 2409.45 g/mol. Its IUPAC name is (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

• Compound Name: (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine
• PubChem CID: 167553689
• Molecular Formula: C141H232F2N10O19
• Molecular Weight: 2409.45 g/mol
• Exact Mass: 2407.75
• IUPAC Name: (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine
• SMILES: CC(C)CCNC(C)C.CC(C)NCCC(C)Oc1ccc(C(=O)C(C)C)nc1.CC(C)NCCOCCCO[C@@H](C)C(=O)C(C)C.CC(C)NCCOCCCO[C@H](C)C(=O)C(C)C.CC(C)NCCOc1ccc2oc(C(=O)C(C)C)cc2c1.CC(C)NC[C@@H](C)Oc1cc(/C=C/C(=O)C(C)C)ccc1F.CC(C)NC[C@@H](C)Oc1cccc(/C=C/C(=O)C(C)C)c1.CC(C)NC[C@H](C)Oc1cc(/C=C/C(=O)C(C)C)ccc1F.CC(C)NC[C@H](C)Oc1cccc(/C=C/C(=O)C(C)C)c1
• InChI: InChI=1S/2C18H26FNO2.2C18H27NO2.C17H23NO3.C16H26N2O2.2C14H29NO3.C8H19N/c2*1-12(2)17(21)9-7-15-6-8-16(19)18(10-15)22-14(5)11-20-13(3)4;2*1-13(2)18(20)10-9-16-7-6-8-17(11-16)21-15(5)12-19-14(3)4;1-11(2)17(19)16-10-13-9-14(5-6-15(13)21-16)20-8-7-18-12(3)4;1-11(2)16(19)15-7-6-14(10-18-15)20-13(5)8-9-17-12(3)4;2*1-11(2)14(16)13(5)18-9-6-8-17-10-7-15-12(3)4;1-7(2)5-6-9-8(3)4/h2*6-10,12-14,20H,11H2,1-5H3;2*6-11,13-15,19H,12H2,1-5H3;5-6,9-12,18H,7-8H2,1-4H3;6-7,10-13,17H,8-9H2,1-5H3;2*11-13,15H,6-10H2,1-5H3;7-9H,5-6H2,1-4H3/b2*9-7+;2*10-9+;;;;;/t2*14-;2*15-;;;2*13-;/m1010..10./s1
• InChIKey: CSQBJYVZAMZINK-PXNZISMFSA-N
• XLogP: 27.84
• TPSA: 363.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 73
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2409.45
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine?

The IUPAC name of (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine (CID 167553689) is (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine.

What is the SMILES notation for (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine?

The canonical SMILES for (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine is CC(C)CCNC(C)C.CC(C)NCCC(C)Oc1ccc(C(=O)C(C)C)nc1.CC(C)NCCOCCCO[C@@H](C)C(=O)C(C)C.CC(C)NCCOCCCO[C@H](C)C(=O)C(C)C.CC(C)NCCOc1ccc2oc(C(=O)C(C)C)cc2c1.CC(C)NC[C@@H](C)Oc1cc(/C=C/C(=O)C(C)C)ccc1F.CC(C)NC[C@@H](C)Oc1cccc(/C=C/C(=O)C(C)C)c1.CC(C)NC[C@H](C)Oc1cc(/C=C/C(=O)C(C)C)ccc1F.CC(C)NC[C@H](C)Oc1cccc(/C=C/C(=O)C(C)C)c1.

What is the InChIKey of (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine?

The InChIKey is CSQBJYVZAMZINK-PXNZISMFSA-N. The full InChI is InChI=1S/2C18H26FNO2.2C18H27NO2.C17H23NO3.C16H26N2O2.2C14H29NO3.C8H19N/c2*1-12(2)17(21)9-7-15-6-8-16(19)18(10-15)22-14(5)11-20-13(3)4;2*1-13(2)18(20)10-9-16-7-6-8-17(11-16)21-15(5)12-19-14(3)4;1-11(2)17(19)16-10-13-9-14(5-6-15(13)21-16)20-8-7-18-12(3)4;1-11(2)16(19)15-7-6-14(10-18-15)20-13(5)8-9-17-12(3)4;2*1-11(2)14(16)13(5)18-9-6-8-17-10-7-15-12(3)4;1-7(2)5-6-9-8(3)4/h2*6-10,12-14,20H,11H2,1-5H3;2*6-11,13-15,19H,12H2,1-5H3;5-6,9-12,18H,7-8H2,1-4H3;6-7,10-13,17H,8-9H2,1-5H3;2*11-13,15H,6-10H2,1-5H3;7-9H,5-6H2,1-4H3/b2*9-7+;2*10-9+;;;;;/t2*14-;2*15-;;;2*13-;/m1010..10./s1.

What are the key properties of (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine?

(E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 2409.45 g/mol, XLogP of 27.84, 73 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-fluoro-3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[4-fluoro-3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;2-methyl-1-[5-[4-(propan-2-ylamino)butan-2-yloxy]-2-pyridinyl]propan-1-one;2-methyl-1-[5-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-2-yl]propan-1-one;(4R)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(4S)-2-methyl-4-[3-[2-(propan-2-ylamino)ethoxy]propoxy]pentan-3-one;(E)-4-methyl-1-[3-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;(E)-4-methyl-1-[3-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]pent-1-en-3-one;3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 167553689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).