1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine

C18H29ClN2O — CID 118531540

IUPAC1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCOc1ccccc1Cl)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H29ClN2O/c1-18(2,3)21-11-9-15(10-12-21)20(4)13-14-22-17-8-6-5-7-16(17)19/h5-8,15H,9-14H2,1-4H3
InChIKeyJOCRDMVVJDLSPP-UHFFFAOYSA-N
MW324.90 g/mol
LogP3.91
Rot. Bonds5

About 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine

1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine (PubChem CID 118531540) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine
PubChem CID118531540
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCOc1ccccc1Cl)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H29ClN2O/c1-18(2,3)21-11-9-15(10-12-21)20(4)13-14-22-17-8-6-5-7-16(17)19/h5-8,15H,9-14H2,1-4H3
InChIKeyJOCRDMVVJDLSPP-UHFFFAOYSA-N
XLogP3.91
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine (CID 118531540) is 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine is CN(CCOc1ccccc1Cl)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is JOCRDMVVJDLSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O/c1-18(2,3)21-11-9-15(10-12-21)20(4)13-14-22-17-8-6-5-7-16(17)19/h5-8,15H,9-14H2,1-4H3.
What are the key properties of 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine?
1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 324.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118531540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).