4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol

C34H28N2O2 — CID 21439528

IUPAC4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol
SMILESCc1cc(N(c2ccc(O)c(C)c2)N(c2cccc3ccccc23)c2cccc3ccccc23)ccc1O
InChIInChI=1S/C34H28N2O2/c1-23-21-27(17-19-33(23)37)35(28-18-20-34(38)24(2)22-28)36(31-15-7-11-25-9-3-5-13-29(25)31)32-16-8-12-26-10-4-6-14-30(26)32/h3-22,37-38H,1-2H3
InChIKeyPQVLCDWJJUNCAM-UHFFFAOYSA-N
MW496.61 g/mol
LogP8.91
Rot. Bonds5

About 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol

4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol (PubChem CID 21439528) has the molecular formula C34H28N2O2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol.

Molecular Properties

Compound Name4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol
PubChem CID21439528
Molecular FormulaC34H28N2O2
Molecular Weight496.61 g/mol
Exact Mass496.22
IUPAC Name4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol
SMILESCc1cc(N(c2ccc(O)c(C)c2)N(c2cccc3ccccc23)c2cccc3ccccc23)ccc1O
InChIInChI=1S/C34H28N2O2/c1-23-21-27(17-19-33(23)37)35(28-18-20-34(38)24(2)22-28)36(31-15-7-11-25-9-3-5-13-29(25)31)32-16-8-12-26-10-4-6-14-30(26)32/h3-22,37-38H,1-2H3
InChIKeyPQVLCDWJJUNCAM-UHFFFAOYSA-N
XLogP8.91
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol?
The IUPAC name of 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol (CID 21439528) is 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol.
What is the SMILES notation for 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol?
The canonical SMILES for 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol is Cc1cc(N(c2ccc(O)c(C)c2)N(c2cccc3ccccc23)c2cccc3ccccc23)ccc1O.
What is the InChIKey of 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol?
The InChIKey is PQVLCDWJJUNCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O2/c1-23-21-27(17-19-33(23)37)35(28-18-20-34(38)24(2)22-28)36(31-15-7-11-25-9-3-5-13-29(25)31)32-16-8-12-26-10-4-6-14-30(26)32/h3-22,37-38H,1-2H3.
What are the key properties of 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol?
4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol has a molecular weight of 496.61 g/mol, XLogP of 8.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol is sourced from PubChem (CID 21439528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).