3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride

C19H23ClN2OS — CID 3035347

IUPAC3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride
SMILESCC(C)(C)NCCC(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-19(2,3)20-13-12-18(22)21-14-8-4-6-10-16(14)23-17-11-7-5-9-15(17)21;/h4-11,20H,12-13H2,1-3H3;1H
InChIKeyPWNAWGHHNQQCAK-UHFFFAOYSA-N
MW362.93 g/mol
LogP5.02
Rot. Bonds3

About 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride

3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride (PubChem CID 3035347) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride
PubChem CID3035347
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride
SMILESCC(C)(C)NCCC(=O)N1c2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-19(2,3)20-13-12-18(22)21-14-8-4-6-10-16(14)23-17-11-7-5-9-15(17)21;/h4-11,20H,12-13H2,1-3H3;1H
InChIKeyPWNAWGHHNQQCAK-UHFFFAOYSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.93
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride (CID 3035347) is 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride is CC(C)(C)NCCC(=O)N1c2ccccc2Sc2ccccc21.Cl.
What is the InChIKey of 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride?
The InChIKey is PWNAWGHHNQQCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.ClH/c1-19(2,3)20-13-12-18(22)21-14-8-4-6-10-16(14)23-17-11-7-5-9-15(17)21;/h4-11,20H,12-13H2,1-3H3;1H.
What are the key properties of 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride?
3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-phenothiazin-10-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 3035347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).