4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine

C20H25ClN2S — CID 21150471

IUPAC4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine
SMILESCN(CCCCCl)CCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H25ClN2S/c1-22(14-7-6-13-21)15-8-16-23-17-9-2-4-11-19(17)24-20-12-5-3-10-18(20)23/h2-5,9-12H,6-8,13-16H2,1H3
InChIKeyPGPLSLWZGOWMBM-UHFFFAOYSA-N
MW360.95 g/mol
LogP5.63
Rot. Bonds8

About 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine

4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine (PubChem CID 21150471) has the molecular formula C20H25ClN2S and a molecular weight of 360.95 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine
PubChem CID21150471
Molecular FormulaC20H25ClN2S
Molecular Weight360.95 g/mol
Exact Mass360.14
IUPAC Name4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine
SMILESCN(CCCCCl)CCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H25ClN2S/c1-22(14-7-6-13-21)15-8-16-23-17-9-2-4-11-19(17)24-20-12-5-3-10-18(20)23/h2-5,9-12H,6-8,13-16H2,1H3
InChIKeyPGPLSLWZGOWMBM-UHFFFAOYSA-N
XLogP5.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.95
LogP ≤ 55.63
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-methyl-2-phenothiazin-10-ylethanamine;hydrochloride
CID 3064131
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
10-butylphenothiazine;propane
CID 177020956
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
10-(4-bromobutyl)phenothiazine
CID 14549797
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine?
The IUPAC name of 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine (CID 21150471) is 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine.
What is the SMILES notation for 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine?
The canonical SMILES for 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine is CN(CCCCCl)CCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine?
The InChIKey is PGPLSLWZGOWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2S/c1-22(14-7-6-13-21)15-8-16-23-17-9-2-4-11-19(17)24-20-12-5-3-10-18(20)23/h2-5,9-12H,6-8,13-16H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine?
4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine has a molecular weight of 360.95 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine is sourced from PubChem (CID 21150471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).