4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol

C22H22N2OS — CID 19026978

IUPAC4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol
SMILESCc1ccc(O)c(NC(C)CN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H22N2OS/c1-15-11-12-20(25)17(13-15)23-16(2)14-24-18-7-3-5-9-21(18)26-22-10-6-4-8-19(22)24/h3-13,16,23,25H,14H2,1-2H3
InChIKeyXCBYRVDBFQXVAN-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.80
Rot. Bonds4

About 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol

4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol (PubChem CID 19026978) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol.

Molecular Properties

Compound Name4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol
PubChem CID19026978
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol
SMILESCc1ccc(O)c(NC(C)CN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H22N2OS/c1-15-11-12-20(25)17(13-15)23-16(2)14-24-18-7-3-5-9-21(18)26-22-10-6-4-8-19(22)24/h3-13,16,23,25H,14H2,1-2H3
InChIKeyXCBYRVDBFQXVAN-UHFFFAOYSA-N
XLogP5.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol?
The IUPAC name of 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol (CID 19026978) is 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol.
What is the SMILES notation for 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol?
The canonical SMILES for 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol is Cc1ccc(O)c(NC(C)CN2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol?
The InChIKey is XCBYRVDBFQXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-15-11-12-20(25)17(13-15)23-16(2)14-24-18-7-3-5-9-21(18)26-22-10-6-4-8-19(22)24/h3-13,16,23,25H,14H2,1-2H3.
What are the key properties of 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol?
4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol has a molecular weight of 362.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-phenothiazin-10-ylpropan-2-ylamino)phenol is sourced from PubChem (CID 19026978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).