3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine

C17H19ClN2S — CID 67712896

IUPAC3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H19ClN2S/c1-17(2,9-10-19)20-13-5-3-4-6-15(13)21-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10,19H2,1-2H3
InChIKeyNYEKUWADTYZDSG-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.07
Rot. Bonds3

About 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine

3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine (PubChem CID 67712896) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine
PubChem CID67712896
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H19ClN2S/c1-17(2,9-10-19)20-13-5-3-4-6-15(13)21-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10,19H2,1-2H3
InChIKeyNYEKUWADTYZDSG-UHFFFAOYSA-N
XLogP5.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine (CID 67712896) is 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine is CC(C)(CCN)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine?
The InChIKey is NYEKUWADTYZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-17(2,9-10-19)20-13-5-3-4-6-15(13)21-16-8-7-12(18)11-14(16)20/h3-8,11H,9-10,19H2,1-2H3.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine?
3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine has a molecular weight of 318.87 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 67712896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).