2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine

C19H21Cl3N2 — CID 46229896

IUPAC2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine
SMILESNCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21Cl3N2/c20-14-2-5-16(6-3-14)24-12-13(9-10-23)1-8-19(24)17-7-4-15(21)11-18(17)22/h2-7,11,13,19H,1,8-10,12,23H2/t13-,19-/m0/s1
InChIKeyCAJNWUOKIPMYSB-DJJJIMSYSA-N
MW383.75 g/mol
LogP5.95
Rot. Bonds4

About 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine

2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine (PubChem CID 46229896) has the molecular formula C19H21Cl3N2 and a molecular weight of 383.75 g/mol. Its IUPAC name is 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine
PubChem CID46229896
Molecular FormulaC19H21Cl3N2
Molecular Weight383.75 g/mol
Exact Mass382.08
IUPAC Name2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine
SMILESNCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21Cl3N2/c20-14-2-5-16(6-3-14)24-12-13(9-10-23)1-8-19(24)17-7-4-15(21)11-18(17)22/h2-7,11,13,19H,1,8-10,12,23H2/t13-,19-/m0/s1
InChIKeyCAJNWUOKIPMYSB-DJJJIMSYSA-N
XLogP5.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine?
The IUPAC name of 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine (CID 46229896) is 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine.
What is the SMILES notation for 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine?
The canonical SMILES for 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine is NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine?
The InChIKey is CAJNWUOKIPMYSB-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H21Cl3N2/c20-14-2-5-16(6-3-14)24-12-13(9-10-23)1-8-19(24)17-7-4-15(21)11-18(17)22/h2-7,11,13,19H,1,8-10,12,23H2/t13-,19-/m0/s1.
What are the key properties of 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine?
2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine has a molecular weight of 383.75 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanamine is sourced from PubChem (CID 46229896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).