N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane

C17H21IN2S — CID 23622918

IUPACN,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
SMILESCI.CN(C)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H18N2S.CH3I/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18;1-2/h3-10H,11-12H2,1-2H3;1H3
InChIKeySDXVHUOOQCEIPG-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.90
Rot. Bonds3

About N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane

N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane (PubChem CID 23622918) has the molecular formula C17H21IN2S and a molecular weight of 412.34 g/mol. Its IUPAC name is N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane.

Molecular Properties

Compound NameN,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
PubChem CID23622918
Molecular FormulaC17H21IN2S
Molecular Weight412.34 g/mol
Exact Mass412.05
IUPAC NameN,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
SMILESCI.CN(C)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H18N2S.CH3I/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18;1-2/h3-10H,11-12H2,1-2H3;1H3
InChIKeySDXVHUOOQCEIPG-UHFFFAOYSA-N
XLogP4.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.90
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride
CID 3064131
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
diethyl(2-phenothiazin-10-ylethyl)azanium
CID 6918965
4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine
CID 21150471
10-butylphenothiazine;propane
CID 177020956
2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride
CID 3069671
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
10-(2-phenylethyl)phenothiazine
CID 4594348

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane?
The IUPAC name of N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane (CID 23622918) is N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane.
What is the SMILES notation for N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane?
The canonical SMILES for N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane is CI.CN(C)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane?
The InChIKey is SDXVHUOOQCEIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S.CH3I/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18;1-2/h3-10H,11-12H2,1-2H3;1H3.
What are the key properties of N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane?
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane has a molecular weight of 412.34 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane is sourced from PubChem (CID 23622918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).