N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride

C17H20Cl2N2S — CID 3064131

IUPACN-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride
SMILESCN(CCCl)CCN1c2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C17H19ClN2S.ClH/c1-19(11-10-18)12-13-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20;/h2-9H,10-13H2,1H3;1H
InChIKeyQKWSSGCMRLREOD-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.88
Rot. Bonds5

About N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride

N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride (PubChem CID 3064131) has the molecular formula C17H20Cl2N2S and a molecular weight of 355.33 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride
PubChem CID3064131
Molecular FormulaC17H20Cl2N2S
Molecular Weight355.33 g/mol
Exact Mass354.07
IUPAC NameN-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride
SMILESCN(CCCl)CCN1c2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C17H19ClN2S.ClH/c1-19(11-10-18)12-13-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20;/h2-9H,10-13H2,1H3;1H
InChIKeyQKWSSGCMRLREOD-UHFFFAOYSA-N
XLogP4.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.88
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride (CID 3064131) is N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride is CN(CCCl)CCN1c2ccccc2Sc2ccccc21.Cl.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride?
The InChIKey is QKWSSGCMRLREOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S.ClH/c1-19(11-10-18)12-13-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20;/h2-9H,10-13H2,1H3;1H.
What are the key properties of N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride?
N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride has a molecular weight of 355.33 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride is sourced from PubChem (CID 3064131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).