2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline

C19H25Cl2N3S — CID 124860029

IUPAC2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline
SMILESC[C@H](NC[C@@H]1CCCN(C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C19H25Cl2N3S/c1-12(14-9-15(20)18(22)16(21)10-14)23-11-13-5-3-7-24(2)19(13)17-6-4-8-25-17/h4,6,8-10,12-13,19,23H,3,5,7,11,22H2,1-2H3/t12-,13-,19+/m0/s1
InChIKeySYQUINBMOZCMBX-WTOJCKNJSA-N
MW398.40 g/mol
LogP5.37
Rot. Bonds5

About 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline

2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline (PubChem CID 124860029) has the molecular formula C19H25Cl2N3S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline
PubChem CID124860029
Molecular FormulaC19H25Cl2N3S
Molecular Weight398.40 g/mol
Exact Mass397.11
IUPAC Name2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline
SMILESC[C@H](NC[C@@H]1CCCN(C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C19H25Cl2N3S/c1-12(14-9-15(20)18(22)16(21)10-14)23-11-13-5-3-7-24(2)19(13)17-6-4-8-25-17/h4,6,8-10,12-13,19,23H,3,5,7,11,22H2,1-2H3/t12-,13-,19+/m0/s1
InChIKeySYQUINBMOZCMBX-WTOJCKNJSA-N
XLogP5.37
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-(5-fluoro-3-pyridinyl)-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]ethanamine
CID 99717952
6-chloro-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methylamino]pyridazine-4-carboxamide
CID 133340874
2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111819335
1-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971398
2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
CID 124625545
2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine
CID 129422400
N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-6-propan-2-yloxypyrazin-2-amine
CID 133484080
1-(3-chlorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260530
N-[[2-(3-chloro-2-fluorophenyl)-1-methylpiperidin-3-yl]methyl]propan-2-amine
CID 114488894
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666934
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111666044
N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441562

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline?
The IUPAC name of 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline (CID 124860029) is 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline is C[C@H](NC[C@@H]1CCCN(C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline?
The InChIKey is SYQUINBMOZCMBX-WTOJCKNJSA-N. The full InChI is InChI=1S/C19H25Cl2N3S/c1-12(14-9-15(20)18(22)16(21)10-14)23-11-13-5-3-7-24(2)19(13)17-6-4-8-25-17/h4,6,8-10,12-13,19,23H,3,5,7,11,22H2,1-2H3/t12-,13-,19+/m0/s1.
What are the key properties of 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline?
2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline has a molecular weight of 398.40 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(1S)-1-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methylamino]ethyl]aniline is sourced from PubChem (CID 124860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).