(2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride

C17H20ClFN2O2 — CID 155541365

IUPAC(2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride
SMILESCc1cc(CNC(=O)[C@H](C)N)ccc1Oc1ccc(F)cc1.Cl
InChIInChI=1S/C17H19FN2O2.ClH/c1-11-9-13(10-20-17(21)12(2)19)3-8-16(11)22-15-6-4-14(18)5-7-15;/h3-9,12H,10,19H2,1-2H3,(H,20,21);1H/t12-;/m0./s1
InChIKeyIKCROSXEEYQDIR-YDALLXLXSA-N
MW338.81 g/mol
LogP3.31
Rot. Bonds5

About (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride

(2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride (PubChem CID 155541365) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride
PubChem CID155541365
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name(2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride
SMILESCc1cc(CNC(=O)[C@H](C)N)ccc1Oc1ccc(F)cc1.Cl
InChIInChI=1S/C17H19FN2O2.ClH/c1-11-9-13(10-20-17(21)12(2)19)3-8-16(11)22-15-6-4-14(18)5-7-15;/h3-9,12H,10,19H2,1-2H3,(H,20,21);1H/t12-;/m0./s1
InChIKeyIKCROSXEEYQDIR-YDALLXLXSA-N
XLogP3.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride (CID 155541365) is (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride is Cc1cc(CNC(=O)[C@H](C)N)ccc1Oc1ccc(F)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride?
The InChIKey is IKCROSXEEYQDIR-YDALLXLXSA-N. The full InChI is InChI=1S/C17H19FN2O2.ClH/c1-11-9-13(10-20-17(21)12(2)19)3-8-16(11)22-15-6-4-14(18)5-7-15;/h3-9,12H,10,19H2,1-2H3,(H,20,21);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride?
(2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride has a molecular weight of 338.81 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 155541365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).