2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride

C27H27ClN2O4 — CID 141293765

IUPAC2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride
SMILESCC(Cc1ccc(Oc2ccc(O)c(N)c2)cc1)c1ccc(Oc2ccc(O)c(N)c2)cc1.Cl
InChIInChI=1S/C27H26N2O4.ClH/c1-17(19-4-8-21(9-5-19)33-23-11-13-27(31)25(29)16-23)14-18-2-6-20(7-3-18)32-22-10-12-26(30)24(28)15-22;/h2-13,15-17,30-31H,14,28-29H2,1H3;1H
InChIKeyWMZSOSFRABVRMH-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.61
Rot. Bonds7

About 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride

2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride (PubChem CID 141293765) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride
PubChem CID141293765
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride
SMILESCC(Cc1ccc(Oc2ccc(O)c(N)c2)cc1)c1ccc(Oc2ccc(O)c(N)c2)cc1.Cl
InChIInChI=1S/C27H26N2O4.ClH/c1-17(19-4-8-21(9-5-19)33-23-11-13-27(31)25(29)16-23)14-18-2-6-20(7-3-18)32-22-10-12-26(30)24(28)15-22;/h2-13,15-17,30-31H,14,28-29H2,1H3;1H
InChIKeyWMZSOSFRABVRMH-UHFFFAOYSA-N
XLogP6.61
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride?
The IUPAC name of 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride (CID 141293765) is 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride.
What is the SMILES notation for 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride?
The canonical SMILES for 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride is CC(Cc1ccc(Oc2ccc(O)c(N)c2)cc1)c1ccc(Oc2ccc(O)c(N)c2)cc1.Cl.
What is the InChIKey of 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride?
The InChIKey is WMZSOSFRABVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4.ClH/c1-17(19-4-8-21(9-5-19)33-23-11-13-27(31)25(29)16-23)14-18-2-6-20(7-3-18)32-22-10-12-26(30)24(28)15-22;/h2-13,15-17,30-31H,14,28-29H2,1H3;1H.
What are the key properties of 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride?
2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride has a molecular weight of 478.98 g/mol, XLogP of 6.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[2-[4-(3-amino-4-hydroxyphenoxy)phenyl]propyl]phenoxy]phenol;hydrochloride is sourced from PubChem (CID 141293765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).