3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline

C14H21ClN2O — CID 102968345

IUPAC3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline
SMILESCOC1CCCN(CCNc2cccc(Cl)c2)C1
InChIInChI=1S/C14H21ClN2O/c1-18-14-6-3-8-17(11-14)9-7-16-13-5-2-4-12(15)10-13/h2,4-5,10,14,16H,3,6-9,11H2,1H3
InChIKeyGEMFZHLRNKDJIU-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.86
Rot. Bonds5

About 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline

3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline (PubChem CID 102968345) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline
PubChem CID102968345
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline
SMILESCOC1CCCN(CCNc2cccc(Cl)c2)C1
InChIInChI=1S/C14H21ClN2O/c1-18-14-6-3-8-17(11-14)9-7-16-13-5-2-4-12(15)10-13/h2,4-5,10,14,16H,3,6-9,11H2,1H3
InChIKeyGEMFZHLRNKDJIU-UHFFFAOYSA-N
XLogP2.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline (CID 102968345) is 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline is COC1CCCN(CCNc2cccc(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline?
The InChIKey is GEMFZHLRNKDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-18-14-6-3-8-17(11-14)9-7-16-13-5-2-4-12(15)10-13/h2,4-5,10,14,16H,3,6-9,11H2,1H3.
What are the key properties of 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline?
3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline has a molecular weight of 268.79 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-methoxypiperidin-1-yl)ethyl]aniline is sourced from PubChem (CID 102968345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).