2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol

C80H94N4O14 — CID 157262306

IUPAC2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol
SMILESCCOC(=O)C(C)(C)CCCCOc1ccccc1CN(C)C(=O)c1ccc2oc(C)cc2c1.CNCc1ccccc1O.Cc1cc2cc(C(=O)N(C)Cc3ccccc3O)ccc2o1.Cc1cc2cc(C(=O)N(C)Cc3ccccc3OCCCCC(C)(C)C(=O)O)ccc2o1
InChIInChI=1S/C28H35NO5.C26H31NO5.C18H17NO3.C8H11NO/c1-6-32-27(31)28(3,4)15-9-10-16-33-24-12-8-7-11-22(24)19-29(5)26(30)21-13-14-25-23(18-21)17-20(2)34-25;1-18-15-21-16-19(11-12-23(21)32-18)24(28)27(4)17-20-9-5-6-10-22(20)31-14-8-7-13-26(2,3)25(29)30;1-12-9-15-10-13(7-8-17(15)22-12)18(21)19(2)11-14-5-3-4-6-16(14)20;1-9-6-7-4-2-3-5-8(7)10/h7-8,11-14,17-18H,6,9-10,15-16,19H2,1-5H3;5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3,(H,29,30);3-10,20H,11H2,1-2H3;2-5,9-10H,6H2,1H3
InChIKeyAXPHBLNTYILNBM-UHFFFAOYSA-N
MW1335.65 g/mol
LogP16.66
Rot. Bonds26

About 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol

2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol (PubChem CID 157262306) has the molecular formula C80H94N4O14 and a molecular weight of 1335.65 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol
PubChem CID157262306
Molecular FormulaC80H94N4O14
Molecular Weight1335.65 g/mol
Exact Mass1334.68
IUPAC Name2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol
SMILESCCOC(=O)C(C)(C)CCCCOc1ccccc1CN(C)C(=O)c1ccc2oc(C)cc2c1.CNCc1ccccc1O.Cc1cc2cc(C(=O)N(C)Cc3ccccc3O)ccc2o1.Cc1cc2cc(C(=O)N(C)Cc3ccccc3OCCCCC(C)(C)C(=O)O)ccc2o1
InChIInChI=1S/C28H35NO5.C26H31NO5.C18H17NO3.C8H11NO/c1-6-32-27(31)28(3,4)15-9-10-16-33-24-12-8-7-11-22(24)19-29(5)26(30)21-13-14-25-23(18-21)17-20(2)34-25;1-18-15-21-16-19(11-12-23(21)32-18)24(28)27(4)17-20-9-5-6-10-22(20)31-14-8-7-13-26(2,3)25(29)30;1-12-9-15-10-13(7-8-17(15)22-12)18(21)19(2)11-14-5-3-4-6-16(14)20;1-9-6-7-4-2-3-5-8(7)10/h7-8,11-14,17-18H,6,9-10,15-16,19H2,1-5H3;5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3,(H,29,30);3-10,20H,11H2,1-2H3;2-5,9-10H,6H2,1H3
InChIKeyAXPHBLNTYILNBM-UHFFFAOYSA-N
XLogP16.66
TPSA234.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.65
LogP ≤ 516.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol?
The IUPAC name of 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol (CID 157262306) is 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol.
What is the SMILES notation for 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol?
The canonical SMILES for 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol is CCOC(=O)C(C)(C)CCCCOc1ccccc1CN(C)C(=O)c1ccc2oc(C)cc2c1.CNCc1ccccc1O.Cc1cc2cc(C(=O)N(C)Cc3ccccc3O)ccc2o1.Cc1cc2cc(C(=O)N(C)Cc3ccccc3OCCCCC(C)(C)C(=O)O)ccc2o1.
What is the InChIKey of 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol?
The InChIKey is AXPHBLNTYILNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5.C26H31NO5.C18H17NO3.C8H11NO/c1-6-32-27(31)28(3,4)15-9-10-16-33-24-12-8-7-11-22(24)19-29(5)26(30)21-13-14-25-23(18-21)17-20(2)34-25;1-18-15-21-16-19(11-12-23(21)32-18)24(28)27(4)17-20-9-5-6-10-22(20)31-14-8-7-13-26(2,3)25(29)30;1-12-9-15-10-13(7-8-17(15)22-12)18(21)19(2)11-14-5-3-4-6-16(14)20;1-9-6-7-4-2-3-5-8(7)10/h7-8,11-14,17-18H,6,9-10,15-16,19H2,1-5H3;5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3,(H,29,30);3-10,20H,11H2,1-2H3;2-5,9-10H,6H2,1H3.
What are the key properties of 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol?
2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol has a molecular weight of 1335.65 g/mol, XLogP of 16.66, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;ethyl 2,2-dimethyl-6-[2-[[methyl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoate;N-[(2-hydroxyphenyl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide;2-(methylaminomethyl)phenol is sourced from PubChem (CID 157262306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).