4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol

C30H32N4O3 — CID 158303255

IUPAC4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol
SMILESC/C(=N\c1ccc(O)cc1C)c1cccc(/C(C)=N/c2ccc(O)cc2C)n1.Cc1cc(O)ccc1N
InChIInChI=1S/C23H23N3O2.C7H9NO/c1-14-12-18(27)8-10-20(14)24-16(3)22-6-5-7-23(26-22)17(4)25-21-11-9-19(28)13-15(21)2;1-5-4-6(9)2-3-7(5)8/h5-13,27-28H,1-4H3;2-4,9H,8H2,1H3/b24-16+,25-17+;
InChIKeyGMTHNTGGQGNMQP-MTGLEZRPSA-N
MW496.61 g/mol
LogP6.67
Rot. Bonds4

About 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol

4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol (PubChem CID 158303255) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol.

Molecular Properties

Compound Name4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol
PubChem CID158303255
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol
SMILESC/C(=N\c1ccc(O)cc1C)c1cccc(/C(C)=N/c2ccc(O)cc2C)n1.Cc1cc(O)ccc1N
InChIInChI=1S/C23H23N3O2.C7H9NO/c1-14-12-18(27)8-10-20(14)24-16(3)22-6-5-7-23(26-22)17(4)25-21-11-9-19(28)13-15(21)2;1-5-4-6(9)2-3-7(5)8/h5-13,27-28H,1-4H3;2-4,9H,8H2,1H3/b24-16+,25-17+;
InChIKeyGMTHNTGGQGNMQP-MTGLEZRPSA-N
XLogP6.67
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol?
The IUPAC name of 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol (CID 158303255) is 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol.
What is the SMILES notation for 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol?
The canonical SMILES for 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol is C/C(=N\c1ccc(O)cc1C)c1cccc(/C(C)=N/c2ccc(O)cc2C)n1.Cc1cc(O)ccc1N.
What is the InChIKey of 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol?
The InChIKey is GMTHNTGGQGNMQP-MTGLEZRPSA-N. The full InChI is InChI=1S/C23H23N3O2.C7H9NO/c1-14-12-18(27)8-10-20(14)24-16(3)22-6-5-7-23(26-22)17(4)25-21-11-9-19(28)13-15(21)2;1-5-4-6(9)2-3-7(5)8/h5-13,27-28H,1-4H3;2-4,9H,8H2,1H3/b24-16+,25-17+;.
What are the key properties of 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol?
4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol has a molecular weight of 496.61 g/mol, XLogP of 6.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylphenol;4-[1-[6-[N-(4-hydroxy-2-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3-methylphenol is sourced from PubChem (CID 158303255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).