4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine

C26H28N2O3 — CID 175162642

IUPAC4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine
SMILESCC1(N)C=CC(Oc2ccccc2Oc2ccccc2OC2=CCC(C)(N)C=C2)=CC1
InChIInChI=1S/C26H28N2O3/c1-25(27)15-11-19(12-16-25)29-21-7-3-5-9-23(21)31-24-10-6-4-8-22(24)30-20-13-17-26(2,28)18-14-20/h3-15,17H,16,18,27-28H2,1-2H3
InChIKeyDFYXNEMSOSDCBP-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.36
Rot. Bonds6

About 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine

4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine (PubChem CID 175162642) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine
PubChem CID175162642
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine
SMILESCC1(N)C=CC(Oc2ccccc2Oc2ccccc2OC2=CCC(C)(N)C=C2)=CC1
InChIInChI=1S/C26H28N2O3/c1-25(27)15-11-19(12-16-25)29-21-7-3-5-9-23(21)31-24-10-6-4-8-22(24)30-20-13-17-26(2,28)18-14-20/h3-15,17H,16,18,27-28H2,1-2H3
InChIKeyDFYXNEMSOSDCBP-UHFFFAOYSA-N
XLogP5.36
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine (CID 175162642) is 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine is CC1(N)C=CC(Oc2ccccc2Oc2ccccc2OC2=CCC(C)(N)C=C2)=CC1.
What is the InChIKey of 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is DFYXNEMSOSDCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-25(27)15-11-19(12-16-25)29-21-7-3-5-9-23(21)31-24-10-6-4-8-22(24)30-20-13-17-26(2,28)18-14-20/h3-15,17H,16,18,27-28H2,1-2H3.
What are the key properties of 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine?
4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 416.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-amino-4-methylcyclohexa-1,5-dien-1-yl)oxyphenoxy]phenoxy]-1-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 175162642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).