(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one

C15H20Cl2N2O2 — CID 119333509

IUPAC(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C15H20Cl2N2O2/c1-10(18)15(20)19-4-2-11(3-5-19)9-21-14-7-12(16)6-13(17)8-14/h6-8,10-11H,2-5,9,18H2,1H3/t10-/m0/s1
InChIKeyKJAPTMDEWZSZIC-JTQLQIEISA-N
MW331.24 g/mol
LogP2.96
Rot. Bonds4

About (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one (PubChem CID 119333509) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
PubChem CID119333509
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C15H20Cl2N2O2/c1-10(18)15(20)19-4-2-11(3-5-19)9-21-14-7-12(16)6-13(17)8-14/h6-8,10-11H,2-5,9,18H2,1H3/t10-/m0/s1
InChIKeyKJAPTMDEWZSZIC-JTQLQIEISA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one (CID 119333509) is (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is KJAPTMDEWZSZIC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-10(18)15(20)19-4-2-11(3-5-19)9-21-14-7-12(16)6-13(17)8-14/h6-8,10-11H,2-5,9,18H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 331.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119333509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).