2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine

C72H68N4O6 — CID 167538982

IUPAC2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
SMILESNc1ccc(CCO)cc1.Nc1ccccc1.OCCc1ccc(N2COc3ccc4ccccc4c3C2)cc1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.c1ccc(N2COc3ccc4ccccc4c3C2)cc1
InChIInChI=1S/C20H19NO2.C18H15NO.2C10H8O.C8H11NO.C6H7N/c22-12-11-15-5-8-17(9-6-15)21-13-19-18-4-2-1-3-16(18)7-10-20(19)23-14-21;1-2-7-15(8-3-1)19-12-17-16-9-5-4-6-14(16)10-11-18(17)20-13-19;2*11-10-6-5-8-3-1-2-4-9(8)7-10;9-8-3-1-7(2-4-8)5-6-10;7-6-4-2-1-3-5-6/h1-10,22H,11-14H2;1-11H,12-13H2;2*1-7,11H;1-4,10H,5-6,9H2;1-5H,7H2
InChIKeyAXOCCCPOMUSPCW-UHFFFAOYSA-N
MW1085.36 g/mol
LogP15.09
Rot. Bonds6

About 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine

2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine (PubChem CID 167538982) has the molecular formula C72H68N4O6 and a molecular weight of 1085.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
PubChem CID167538982
Molecular FormulaC72H68N4O6
Molecular Weight1085.36 g/mol
Exact Mass1084.51
IUPAC Name2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
SMILESNc1ccc(CCO)cc1.Nc1ccccc1.OCCc1ccc(N2COc3ccc4ccccc4c3C2)cc1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.c1ccc(N2COc3ccc4ccccc4c3C2)cc1
InChIInChI=1S/C20H19NO2.C18H15NO.2C10H8O.C8H11NO.C6H7N/c22-12-11-15-5-8-17(9-6-15)21-13-19-18-4-2-1-3-16(18)7-10-20(19)23-14-21;1-2-7-15(8-3-1)19-12-17-16-9-5-4-6-14(16)10-11-18(17)20-13-19;2*11-10-6-5-8-3-1-2-4-9(8)7-10;9-8-3-1-7(2-4-8)5-6-10;7-6-4-2-1-3-5-6/h1-10,22H,11-14H2;1-11H,12-13H2;2*1-7,11H;1-4,10H,5-6,9H2;1-5H,7H2
InChIKeyAXOCCCPOMUSPCW-UHFFFAOYSA-N
XLogP15.09
TPSA157.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.36
LogP ≤ 515.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine?
The IUPAC name of 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine (CID 167538982) is 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine.
What is the SMILES notation for 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine?
The canonical SMILES for 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine is Nc1ccc(CCO)cc1.Nc1ccccc1.OCCc1ccc(N2COc3ccc4ccccc4c3C2)cc1.Oc1ccc2ccccc2c1.Oc1ccc2ccccc2c1.c1ccc(N2COc3ccc4ccccc4c3C2)cc1.
What is the InChIKey of 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine?
The InChIKey is AXOCCCPOMUSPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2.C18H15NO.2C10H8O.C8H11NO.C6H7N/c22-12-11-15-5-8-17(9-6-15)21-13-19-18-4-2-1-3-16(18)7-10-20(19)23-14-21;1-2-7-15(8-3-1)19-12-17-16-9-5-4-6-14(16)10-11-18(17)20-13-19;2*11-10-6-5-8-3-1-2-4-9(8)7-10;9-8-3-1-7(2-4-8)5-6-10;7-6-4-2-1-3-5-6/h1-10,22H,11-14H2;1-11H,12-13H2;2*1-7,11H;1-4,10H,5-6,9H2;1-5H,7H2.
What are the key properties of 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine?
2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine has a molecular weight of 1085.36 g/mol, XLogP of 15.09, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethanol;aniline;2-[4-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)phenyl]ethanol;bis(naphthalen-2-ol);2-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine is sourced from PubChem (CID 167538982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).