(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide

C13H20N2O3 — CID 79024662

IUPAC(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-10(14)13(17)15(2)8-9-5-6-11(16)12(7-9)18-3/h5-7,10,16H,4,8,14H2,1-3H3/t10-/m0/s1
InChIKeyJLJQXSNICCDOAI-JTQLQIEISA-N
MW252.31 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide

(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 79024662) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID79024662
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-10(14)13(17)15(2)8-9-5-6-11(16)12(7-9)18-3/h5-7,10,16H,4,8,14H2,1-3H3/t10-/m0/s1
InChIKeyJLJQXSNICCDOAI-JTQLQIEISA-N
XLogP1.10
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 64592034
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929356
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanediamide
CID 60937652
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylbutanamide
CID 54869166
(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
4-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbenzamide
CID 60963073
2-(aminomethyl)-2-ethyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 115432186
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442
(2S)-2-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
CID 119301215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide (CID 79024662) is (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide is CC[C@H](N)C(=O)N(C)Cc1ccc(O)c(OC)c1.
What is the InChIKey of (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is JLJQXSNICCDOAI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-10(14)13(17)15(2)8-9-5-6-11(16)12(7-9)18-3/h5-7,10,16H,4,8,14H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide?
(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 252.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 79024662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).