1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride

C24H27ClN2OS — CID 18593399

IUPAC1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
SMILESCC(C)c1ccc(NCC(O)CN2c3ccccc3Sc3ccccc32)cc1.Cl
InChIInChI=1S/C24H26N2OS.ClH/c1-17(2)18-11-13-19(14-12-18)25-15-20(27)16-26-21-7-3-5-9-23(21)28-24-10-6-4-8-22(24)26;/h3-14,17,20,25,27H,15-16H2,1-2H3;1H
InChIKeyTZJQRMCIEFFRLR-UHFFFAOYSA-N
MW427.01 g/mol
LogP6.31
Rot. Bonds6

About 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride

1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride (PubChem CID 18593399) has the molecular formula C24H27ClN2OS and a molecular weight of 427.01 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
PubChem CID18593399
Molecular FormulaC24H27ClN2OS
Molecular Weight427.01 g/mol
Exact Mass426.15
IUPAC Name1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
SMILESCC(C)c1ccc(NCC(O)CN2c3ccccc3Sc3ccccc32)cc1.Cl
InChIInChI=1S/C24H26N2OS.ClH/c1-17(2)18-11-13-19(14-12-18)25-15-20(27)16-26-21-7-3-5-9-23(21)28-24-10-6-4-8-22(24)26;/h3-14,17,20,25,27H,15-16H2,1-2H3;1H
InChIKeyTZJQRMCIEFFRLR-UHFFFAOYSA-N
XLogP6.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.01
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride?
The IUPAC name of 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride (CID 18593399) is 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride is CC(C)c1ccc(NCC(O)CN2c3ccccc3Sc3ccccc32)cc1.Cl.
What is the InChIKey of 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride?
The InChIKey is TZJQRMCIEFFRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS.ClH/c1-17(2)18-11-13-19(14-12-18)25-15-20(27)16-26-21-7-3-5-9-23(21)28-24-10-6-4-8-22(24)26;/h3-14,17,20,25,27H,15-16H2,1-2H3;1H.
What are the key properties of 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride?
1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride has a molecular weight of 427.01 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride is sourced from PubChem (CID 18593399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).