[3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one

C41H54N2O12 — CID 158006904

About [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one

[3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one (PubChem CID 158006904) has the molecular formula C41H54N2O12 and a molecular weight of 766.88 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one.

Molecular Properties

• Compound Name: [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one
• PubChem CID: 158006904
• Molecular Formula: C41H54N2O12
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.37
• IUPAC Name: [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one
• SMILES: CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.NCc1cccc(CN)c1.O=C1OCC(COCCCCOCC2COC(=O)O2)O1
• InChI: InChI=1S/C21H24O4.C12H18O8.C8H12N2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;13-11-17-7-9(19-11)5-15-3-1-2-4-16-6-10-8-18-12(14)20-10;9-5-7-2-1-3-8(4-7)6-10/h3-10,19-20H,11-14H2,1-2H3;9-10H,1-8H2;1-4H,5-6,9-10H2
• InChIKey: FEKBEUUDTLDVOZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 185.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one?

The IUPAC name of [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one (CID 158006904) is [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one.

What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one?

The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one is CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.NCc1cccc(CN)c1.O=C1OCC(COCCCCOCC2COC(=O)O2)O1.

What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one?

The InChIKey is FEKBEUUDTLDVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4.C12H18O8.C8H12N2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;13-11-17-7-9(19-11)5-15-3-1-2-4-16-6-10-8-18-12(14)20-10;9-5-7-2-1-3-8(4-7)6-10/h3-10,19-20H,11-14H2,1-2H3;9-10H,1-8H2;1-4H,5-6,9-10H2.

What are the key properties of [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one?

[3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one has a molecular weight of 766.88 g/mol, XLogP of 5.04, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)phenyl]methanamine;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;4-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 158006904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).