3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline

C23H31ClN2 — CID 53388813

IUPAC3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C23H31ClN2/c1-21(2)16-23(17-22(3,4)26-21,18-9-6-5-7-10-18)13-14-25-20-12-8-11-19(24)15-20/h5-12,15,25-26H,13-14,16-17H2,1-4H3
InChIKeyPEELMLVGDREGLX-UHFFFAOYSA-N
MW370.97 g/mol
LogP6.02
Rot. Bonds5

About 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline

3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline (PubChem CID 53388813) has the molecular formula C23H31ClN2 and a molecular weight of 370.97 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline
PubChem CID53388813
Molecular FormulaC23H31ClN2
Molecular Weight370.97 g/mol
Exact Mass370.22
IUPAC Name3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C23H31ClN2/c1-21(2)16-23(17-22(3,4)26-21,18-9-6-5-7-10-18)13-14-25-20-12-8-11-19(24)15-20/h5-12,15,25-26H,13-14,16-17H2,1-4H3
InChIKeyPEELMLVGDREGLX-UHFFFAOYSA-N
XLogP6.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.97
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline (CID 53388813) is 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline is CC1(C)CC(CCNc2cccc(Cl)c2)(c2ccccc2)CC(C)(C)N1.
What is the InChIKey of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline?
The InChIKey is PEELMLVGDREGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2/c1-21(2)16-23(17-22(3,4)26-21,18-9-6-5-7-10-18)13-14-25-20-12-8-11-19(24)15-20/h5-12,15,25-26H,13-14,16-17H2,1-4H3.
What are the key properties of 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline?
3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline has a molecular weight of 370.97 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,2,6,6-tetramethyl-4-phenylpiperidin-4-yl)ethyl]aniline is sourced from PubChem (CID 53388813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).