1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine

C20H25BrN2S — CID 70899587

IUPAC1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine
SMILESCCC(CCN1c2ccccc2Sc2cc(Br)ccc21)N(C)CC
InChIInChI=1S/C20H25BrN2S/c1-4-16(22(3)5-2)12-13-23-17-8-6-7-9-19(17)24-20-14-15(21)10-11-18(20)23/h6-11,14,16H,4-5,12-13H2,1-3H3
InChIKeyXFPBWRKODKPCCR-UHFFFAOYSA-N
MW405.41 g/mol
LogP6.17
Rot. Bonds6

About 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine

1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine (PubChem CID 70899587) has the molecular formula C20H25BrN2S and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine.

Molecular Properties

Compound Name1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine
PubChem CID70899587
Molecular FormulaC20H25BrN2S
Molecular Weight405.41 g/mol
Exact Mass404.09
IUPAC Name1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine
SMILESCCC(CCN1c2ccccc2Sc2cc(Br)ccc21)N(C)CC
InChIInChI=1S/C20H25BrN2S/c1-4-16(22(3)5-2)12-13-23-17-8-6-7-9-19(17)24-20-14-15(21)10-11-18(20)23/h6-11,14,16H,4-5,12-13H2,1-3H3
InChIKeyXFPBWRKODKPCCR-UHFFFAOYSA-N
XLogP6.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine?
The IUPAC name of 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine (CID 70899587) is 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine.
What is the SMILES notation for 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine?
The canonical SMILES for 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine is CCC(CCN1c2ccccc2Sc2cc(Br)ccc21)N(C)CC.
What is the InChIKey of 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine?
The InChIKey is XFPBWRKODKPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2S/c1-4-16(22(3)5-2)12-13-23-17-8-6-7-9-19(17)24-20-14-15(21)10-11-18(20)23/h6-11,14,16H,4-5,12-13H2,1-3H3.
What are the key properties of 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine?
1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine has a molecular weight of 405.41 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine is sourced from PubChem (CID 70899587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).