2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride

C13H21ClN2O2S — CID 120988865

IUPAC2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)Nc1ccc(CCSC)cc1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-17-9-12(14)13(16)15-11-5-3-10(4-6-11)7-8-18-2;/h3-6,12H,7-9,14H2,1-2H3,(H,15,16);1H
InChIKeyIGQWMPWJIGQOGA-UHFFFAOYSA-N
MW304.84 g/mol
LogP1.93
Rot. Bonds7

About 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride

2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride (PubChem CID 120988865) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride
PubChem CID120988865
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)Nc1ccc(CCSC)cc1.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-17-9-12(14)13(16)15-11-5-3-10(4-6-11)7-8-18-2;/h3-6,12H,7-9,14H2,1-2H3,(H,15,16);1H
InChIKeyIGQWMPWJIGQOGA-UHFFFAOYSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119769613
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
4-amino-N-[4-(2-methylsulfanylethyl)phenyl]pentanamide;hydrochloride
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2-amino-3-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 81082842
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
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(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride (CID 120988865) is 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride is COCC(N)C(=O)Nc1ccc(CCSC)cc1.Cl.
What is the InChIKey of 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride?
The InChIKey is IGQWMPWJIGQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.ClH/c1-17-9-12(14)13(16)15-11-5-3-10(4-6-11)7-8-18-2;/h3-6,12H,7-9,14H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride?
2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride has a molecular weight of 304.84 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-[4-(2-methylsulfanylethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 120988865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).