2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride

C115H116ClN9O21 — CID 162081190

About 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride

2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride (PubChem CID 162081190) has the molecular formula C115H116ClN9O21 and a molecular weight of 1995.69 g/mol. Its IUPAC name is 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride
• PubChem CID: 162081190
• Molecular Formula: C115H116ClN9O21
• Molecular Weight: 1995.69 g/mol
• Exact Mass: 1993.80
• IUPAC Name: 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride
• SMILES: CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1.CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2c(C)cccc2o1.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3c(C)cccc3o1)C2.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3c(C)cccc3o1)C2.Cc1cccc(O)c1N.Cc1cccc2ocnc12.Cl
• InChI: InChI=1S/C28H28N2O5.2C26H24N2O5.C20H23NO4.C8H7NO.C7H9NO.ClH/c1-4-33-27(31)22-15-21-20(16-30(22)28-29-25-18(2)9-8-12-23(25)35-28)13-14-24(32-3)26(21)34-17-19-10-6-5-7-11-19;2*1-16-7-6-10-21-23(16)27-26(33-21)28-14-18-11-12-22(31-2)24(19(18)13-20(28)25(29)30)32-15-17-8-4-3-5-9-17;1-3-24-20(22)17-11-16-15(12-21-17)9-10-18(23-2)19(16)25-13-14-7-5-4-6-8-14;1-6-3-2-4-7-8(6)9-5-10-7;1-5-3-2-4-6(9)7(5)8;/h5-14,22H,4,15-17H2,1-3H3;2*3-12,20H,13-15H2,1-2H3,(H,29,30);4-10,17,21H,3,11-13H2,1-2H3;2-5H,1H3;2-4,9H,8H2,1H3;1H
• InChIKey: UGOYVSWSJGMDER-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 373.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.69
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride?

The IUPAC name of 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride (CID 162081190) is 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride.

What is the SMILES notation for 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride?

The canonical SMILES for 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride is CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1.CCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2c(C)cccc2o1.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3c(C)cccc3o1)C2.COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(c1nc3c(C)cccc3o1)C2.Cc1cccc(O)c1N.Cc1cccc2ocnc12.Cl.

What is the InChIKey of 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride?

The InChIKey is UGOYVSWSJGMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5.2C26H24N2O5.C20H23NO4.C8H7NO.C7H9NO.ClH/c1-4-33-27(31)22-15-21-20(16-30(22)28-29-25-18(2)9-8-12-23(25)35-28)13-14-24(32-3)26(21)34-17-19-10-6-5-7-11-19;2*1-16-7-6-10-21-23(16)27-26(33-21)28-14-18-11-12-22(31-2)24(19(18)13-20(28)25(29)30)32-15-17-8-4-3-5-9-17;1-3-24-20(22)17-11-16-15(12-21-17)9-10-18(23-2)19(16)25-13-14-7-5-4-6-8-14;1-6-3-2-4-7-8(6)9-5-10-7;1-5-3-2-4-6(9)7(5)8;/h5-14,22H,4,15-17H2,1-3H3;2*3-12,20H,13-15H2,1-2H3,(H,29,30);4-10,17,21H,3,11-13H2,1-2H3;2-5H,1H3;2-4,9H,8H2,1H3;1H.

What are the key properties of 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride?

2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride has a molecular weight of 1995.69 g/mol, XLogP of 21.39, 25 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methylphenol;ethyl 6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethyl 6-methoxy-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;bis(6-methoxy-2-(4-methyl-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);4-methyl-1,3-benzoxazole;hydrochloride is sourced from PubChem (CID 162081190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).