(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide

C13H19ClN2O2 — CID 79024600

IUPAC(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-3-12(15)13(17)16(2)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,12H,3,7-8,15H2,1-2H3/t12-/m0/s1
InChIKeyPUWLZECGTYHQDD-LBPRGKRZSA-N
MW270.76 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide

(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide (PubChem CID 79024600) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide
PubChem CID79024600
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-3-12(15)13(17)16(2)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,12H,3,7-8,15H2,1-2H3/t12-/m0/s1
InChIKeyPUWLZECGTYHQDD-LBPRGKRZSA-N
XLogP1.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide (CID 79024600) is (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide is CC[C@H](N)C(=O)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide?
The InChIKey is PUWLZECGTYHQDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-12(15)13(17)16(2)7-8-18-11-6-4-5-10(14)9-11/h4-6,9,12H,3,7-8,15H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide?
(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide has a molecular weight of 270.76 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylbutanamide is sourced from PubChem (CID 79024600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).