N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine

C19H24N2S — CID 853900

IUPACN,N-diethyl-3-phenothiazin-10-ylpropan-1-amine
SMILESCCN(CC)CCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2S/c1-3-20(4-2)14-9-15-21-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)21/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyTWLIUUWAOPVNEC-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.02
Rot. Bonds6

About N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine

N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine (PubChem CID 853900) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-phenothiazin-10-ylpropan-1-amine
PubChem CID853900
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC NameN,N-diethyl-3-phenothiazin-10-ylpropan-1-amine
SMILESCCN(CC)CCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H24N2S/c1-3-20(4-2)14-9-15-21-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)21/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyTWLIUUWAOPVNEC-UHFFFAOYSA-N
XLogP5.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine?
The IUPAC name of N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine (CID 853900) is N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine.
What is the SMILES notation for N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine?
The canonical SMILES for N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine is CCN(CC)CCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine?
The InChIKey is TWLIUUWAOPVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-3-20(4-2)14-9-15-21-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)21/h5-8,10-13H,3-4,9,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine?
N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine has a molecular weight of 312.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-phenothiazin-10-ylpropan-1-amine is sourced from PubChem (CID 853900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).