(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride

C13H21ClN2O2S — CID 119309860

IUPAC(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)[C@@H](C)N)ccc1SC.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-9(14)13(16)15(2)8-10-5-6-12(18-4)11(7-10)17-3;/h5-7,9H,8,14H2,1-4H3;1H/t9-;/m1./s1
InChIKeyKMHLFKLSHRAKTC-SBSPUUFOSA-N
MW304.84 g/mol
LogP2.14
Rot. Bonds5

About (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride

(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride (PubChem CID 119309860) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
PubChem CID119309860
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)[C@@H](C)N)ccc1SC.Cl
InChIInChI=1S/C13H20N2O2S.ClH/c1-9(14)13(16)15(2)8-10-5-6-12(18-4)11(7-10)17-3;/h5-7,9H,8,14H2,1-4H3;1H/t9-;/m1./s1
InChIKeyKMHLFKLSHRAKTC-SBSPUUFOSA-N
XLogP2.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 120668040
(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide
CID 52513292
2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methyl-2-phenylpropanamide;hydrochloride
CID 120590856
4-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzamide
CID 60605651
(2R)-2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 119272237
2-(cyclopropylmethylamino)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119759990
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
3-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 119759977
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
(2S,3S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164051
(2S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61174257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride (CID 119309860) is (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride is COc1cc(CN(C)C(=O)[C@@H](C)N)ccc1SC.Cl.
What is the InChIKey of (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride?
The InChIKey is KMHLFKLSHRAKTC-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H20N2O2S.ClH/c1-9(14)13(16)15(2)8-10-5-6-12(18-4)11(7-10)17-3;/h5-7,9H,8,14H2,1-4H3;1H/t9-;/m1./s1.
What are the key properties of (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride?
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride has a molecular weight of 304.84 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 119309860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).