2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol

C62H82N4O4 — CID 158307622

IUPAC2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol
SMILESCCCCC12CC3CC(c4ccc(O)c(N)c4)(C1)CC(C14CC5CC(CCCC)(CC(c6ccc(O)c(N)c6)(C5)C1)C4)(C3)C2.Nc1cc(C23CC4CC(C2)CC(c2ccc(O)c(N)c2)(C4)C3)ccc1O
InChIInChI=1S/C40H56N2O2.C22H26N2O2/c1-3-5-11-35-15-27-17-37(21-35,29-7-9-33(43)31(41)13-29)25-39(19-27,23-35)40-20-28-16-36(24-40,12-6-4-2)22-38(18-28,26-40)30-8-10-34(44)32(42)14-30;23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16/h7-10,13-14,27-28,43-44H,3-6,11-12,15-26,41-42H2,1-2H3;1-4,6-7,13-14,25-26H,5,8-12,23-24H2
InChIKeyGNGWDEXOUAMTPP-UHFFFAOYSA-N
MW947.36 g/mol
LogP13.81
Rot. Bonds11

About 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol

2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol (PubChem CID 158307622) has the molecular formula C62H82N4O4 and a molecular weight of 947.36 g/mol. Its IUPAC name is 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol.

Molecular Properties

Compound Name2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol
PubChem CID158307622
Molecular FormulaC62H82N4O4
Molecular Weight947.36 g/mol
Exact Mass946.63
IUPAC Name2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol
SMILESCCCCC12CC3CC(c4ccc(O)c(N)c4)(C1)CC(C14CC5CC(CCCC)(CC(c6ccc(O)c(N)c6)(C5)C1)C4)(C3)C2.Nc1cc(C23CC4CC(C2)CC(c2ccc(O)c(N)c2)(C4)C3)ccc1O
InChIInChI=1S/C40H56N2O2.C22H26N2O2/c1-3-5-11-35-15-27-17-37(21-35,29-7-9-33(43)31(41)13-29)25-39(19-27,23-35)40-20-28-16-36(24-40,12-6-4-2)22-38(18-28,26-40)30-8-10-34(44)32(42)14-30;23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16/h7-10,13-14,27-28,43-44H,3-6,11-12,15-26,41-42H2,1-2H3;1-4,6-7,13-14,25-26H,5,8-12,23-24H2
InChIKeyGNGWDEXOUAMTPP-UHFFFAOYSA-N
XLogP13.81
TPSA185.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.36
LogP ≤ 513.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol?
The IUPAC name of 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol (CID 158307622) is 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol.
What is the SMILES notation for 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol?
The canonical SMILES for 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol is CCCCC12CC3CC(c4ccc(O)c(N)c4)(C1)CC(C14CC5CC(CCCC)(CC(c6ccc(O)c(N)c6)(C5)C1)C4)(C3)C2.Nc1cc(C23CC4CC(C2)CC(c2ccc(O)c(N)c2)(C4)C3)ccc1O.
What is the InChIKey of 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol?
The InChIKey is GNGWDEXOUAMTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O2.C22H26N2O2/c1-3-5-11-35-15-27-17-37(21-35,29-7-9-33(43)31(41)13-29)25-39(19-27,23-35)40-20-28-16-36(24-40,12-6-4-2)22-38(18-28,26-40)30-8-10-34(44)32(42)14-30;23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16/h7-10,13-14,27-28,43-44H,3-6,11-12,15-26,41-42H2,1-2H3;1-4,6-7,13-14,25-26H,5,8-12,23-24H2.
What are the key properties of 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol?
2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol has a molecular weight of 947.36 g/mol, XLogP of 13.81, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol is sourced from PubChem (CID 158307622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).