N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine

C20H26N2S — CID 2835427

IUPACN,N-diethyl-4-phenothiazin-10-ylbutan-1-amine
SMILESCCN(CC)CCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H26N2S/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3
InChIKeyFQAMOSMBTRUACZ-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.41
Rot. Bonds7

About N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine

N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine (PubChem CID 2835427) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-phenothiazin-10-ylbutan-1-amine
PubChem CID2835427
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC NameN,N-diethyl-4-phenothiazin-10-ylbutan-1-amine
SMILESCCN(CC)CCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H26N2S/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3
InChIKeyFQAMOSMBTRUACZ-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine?
The IUPAC name of N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine (CID 2835427) is N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine.
What is the SMILES notation for N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine?
The canonical SMILES for N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine is CCN(CC)CCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine?
The InChIKey is FQAMOSMBTRUACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3.
What are the key properties of N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine?
N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine has a molecular weight of 326.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-phenothiazin-10-ylbutan-1-amine is sourced from PubChem (CID 2835427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).