3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine

C17H19ClN2S — CID 46198787

IUPAC3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1ccc(Cl)cc1N2CCCN(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/i1D3,2D3,3D,4D,6D,7D
InChIKeyZPEIMTDSQAKGNT-KWQSSCDASA-N
MW328.93 g/mol
LogP4.89
Rot. Bonds6

About 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine

3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine (PubChem CID 46198787) has the molecular formula C17H19ClN2S and a molecular weight of 328.93 g/mol. Its IUPAC name is 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
PubChem CID46198787
Molecular FormulaC17H19ClN2S
Molecular Weight328.93 g/mol
Exact Mass328.16
IUPAC Name3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1ccc(Cl)cc1N2CCCN(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/i1D3,2D3,3D,4D,6D,7D
InChIKeyZPEIMTDSQAKGNT-KWQSSCDASA-N
XLogP4.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-[3-[bis(trideuteriomethyl)amino]propyl]-8-chlorophenothiazin-3-ol;hydrochloride
CID 139024765
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162641277
1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
8-chloro-10-[3-(dimethylamino)propyl]phenothiazine-1,3-diol
CID 12519492
acetic acid;8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-4-ol
CID 71438522
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
3-(2-chloro-1,3,4,6,7,8,9-heptadeuteriophenothiazin-10-yl)-1,1,2,2,3,3-hexadeuterio-N,N-bis(trideuteriomethyl)propan-1-amine
CID 46199073
3-(2-chlorophenothiazin-10-yl)-N,N-bis(prop-2-enyl)propan-1-amine
CID 110174342
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
The IUPAC name of 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine (CID 46198787) is 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])Sc1ccc(Cl)cc1N2CCCN(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
The InChIKey is ZPEIMTDSQAKGNT-KWQSSCDASA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/i1D3,2D3,3D,4D,6D,7D.
What are the key properties of 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine has a molecular weight of 328.93 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 46198787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).