1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine

C18H20Cl2N2S — CID 20980582

IUPAC1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine
SMILESCC(C(Cl)N1c2ccccc2Sc2ccccc21)N(C)CCCl
InChIInChI=1S/C18H20Cl2N2S/c1-13(21(2)12-11-19)18(20)22-14-7-3-5-9-16(14)23-17-10-6-4-8-15(17)22/h3-10,13,18H,11-12H2,1-2H3
InChIKeyLBXSMJCAPNHFLN-UHFFFAOYSA-N
MW367.35 g/mol
LogP5.41
Rot. Bonds5

About 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine

1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine (PubChem CID 20980582) has the molecular formula C18H20Cl2N2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine
PubChem CID20980582
Molecular FormulaC18H20Cl2N2S
Molecular Weight367.35 g/mol
Exact Mass366.07
IUPAC Name1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine
SMILESCC(C(Cl)N1c2ccccc2Sc2ccccc21)N(C)CCCl
InChIInChI=1S/C18H20Cl2N2S/c1-13(21(2)12-11-19)18(20)22-14-7-3-5-9-16(14)23-17-10-6-4-8-15(17)22/h3-10,13,18H,11-12H2,1-2H3
InChIKeyLBXSMJCAPNHFLN-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Chlorpromazine
CID 2726
Promethazine
CID 4927
(+-)-Trimeprazine
CID 5574
Promazine
CID 4926
Prochlorperazine
CID 4917
Promethazine Hydrochloride
CID 6014
Chlorpromazine Hydrochloride
CID 6240
Perazine
CID 4744
Methdilazine
CID 14677
(+-)-Ethopropazine
CID 3290
Methdilazine Hydrochloride
CID 14676
Promazine Hydrochloride
CID 5887

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine?
The IUPAC name of 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine (CID 20980582) is 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine?
The canonical SMILES for 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine is CC(C(Cl)N1c2ccccc2Sc2ccccc21)N(C)CCCl.
What is the InChIKey of 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine?
The InChIKey is LBXSMJCAPNHFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2S/c1-13(21(2)12-11-19)18(20)22-14-7-3-5-9-16(14)23-17-10-6-4-8-15(17)22/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine?
1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine has a molecular weight of 367.35 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine is sourced from PubChem (CID 20980582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).