2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride

C14H19Cl3N2O2 — CID 119333514

IUPAC2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCl.NCC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O2.ClH/c15-11-5-12(16)7-13(6-11)20-9-10-1-3-18(4-2-10)14(19)8-17;/h5-7,10H,1-4,8-9,17H2;1H
InChIKeyPFXAARQXLFYOAY-UHFFFAOYSA-N
MW353.68 g/mol
LogP2.99
Rot. Bonds4

About 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride

2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119333514) has the molecular formula C14H19Cl3N2O2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID119333514
Molecular FormulaC14H19Cl3N2O2
Molecular Weight353.68 g/mol
Exact Mass352.05
IUPAC Name2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
SMILESCl.NCC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O2.ClH/c15-11-5-12(16)7-13(6-11)20-9-10-1-3-18(4-2-10)14(19)8-17;/h5-7,10H,1-4,8-9,17H2;1H
InChIKeyPFXAARQXLFYOAY-UHFFFAOYSA-N
XLogP2.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride (CID 119333514) is 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride is Cl.NCC(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is PFXAARQXLFYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2.ClH/c15-11-5-12(16)7-13(6-11)20-9-10-1-3-18(4-2-10)14(19)8-17;/h5-7,10H,1-4,8-9,17H2;1H.
What are the key properties of 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride?
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 353.68 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119333514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).