aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine

C137H137N7O13 — CID 162228959

About aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine

aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 162228959) has the molecular formula C137H137N7O13 and a molecular weight of 2089.64 g/mol. Its IUPAC name is aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 162228959
• Molecular Formula: C137H137N7O13
• Molecular Weight: 2089.64 g/mol
• Exact Mass: 2088.03
• IUPAC Name: aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine
• SMILES: C.C.CCOC.Nc1ccccc1.Oc1ccc(Cc2ccc(O)cc2)cc1.Oc1ccc(Cc2ccccc2O)cc1.Oc1ccccc1Cc1ccccc1O.c1ccc(N2COc3c(Cc4cccc5c4OCN(c4ccccc4)C5)cccc3C2)cc1.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc(N2COc3ccc(Cc4cccc5c4OCN(c4ccccc4)C5)cc3C2)cc1
• InChI: InChI=1S/3C29H26N2O2.3C13H12O2.C6H7N.C3H8O.2CH4/c1-3-13-26(14-4-1)30-18-24-11-7-9-22(28(24)32-20-30)17-23-10-8-12-25-19-31(21-33-29(23)25)27-15-5-2-6-16-27;1-3-10-26(11-4-1)30-18-24-9-7-8-23(29(24)33-21-30)16-22-14-15-28-25(17-22)19-31(20-32-28)27-12-5-2-6-13-27;1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15;14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15;7-6-4-2-1-3-5-6;1-3-4-2;;/h1-16H,17-21H2;1-15,17H,16,18-21H2;1-14,16-17H,15,18-21H2;3*1-8,14-15H,9H2;1-5H,7H2;3H2,1-2H3;2*1H4
• InChIKey: ZVDNCTLXOKDVSA-UHFFFAOYSA-N
• XLogP: 29.23
• TPSA: 231.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.64
LogP ≤ 5	29.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine (CID 162228959) is aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine is C.C.CCOC.Nc1ccccc1.Oc1ccc(Cc2ccc(O)cc2)cc1.Oc1ccc(Cc2ccccc2O)cc1.Oc1ccccc1Cc1ccccc1O.c1ccc(N2COc3c(Cc4cccc5c4OCN(c4ccccc4)C5)cccc3C2)cc1.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc(N2COc3ccc(Cc4cccc5c4OCN(c4ccccc4)C5)cc3C2)cc1.

What is the InChIKey of aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is ZVDNCTLXOKDVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H26N2O2.3C13H12O2.C6H7N.C3H8O.2CH4/c1-3-13-26(14-4-1)30-18-24-11-7-9-22(28(24)32-20-30)17-23-10-8-12-25-19-31(21-33-29(23)25)27-15-5-2-6-16-27;1-3-10-26(11-4-1)30-18-24-9-7-8-23(29(24)33-21-30)16-22-14-15-28-25(17-22)19-31(20-32-28)27-12-5-2-6-13-27;1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15;14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15;7-6-4-2-1-3-5-6;1-3-4-2;;/h1-16H,17-21H2;1-15,17H,16,18-21H2;1-14,16-17H,15,18-21H2;3*1-8,14-15H,9H2;1-5H,7H2;3H2,1-2H3;2*1H4.

What are the key properties of aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine?

aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 2089.64 g/mol, XLogP of 29.23, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 162228959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).