(2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide

C13H20N2O2 — CID 79024859

IUPAC(2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)C(C)c1ccccc1O
InChIInChI=1S/C13H20N2O2/c1-4-11(14)13(17)15(3)9(2)10-7-5-6-8-12(10)16/h5-9,11,16H,4,14H2,1-3H3/t9?,11-/m0/s1
InChIKeyCHHRLJYHIRBPAN-UMJHXOGRSA-N
MW236.31 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide

(2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide (PubChem CID 79024859) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide
PubChem CID79024859
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)C(C)c1ccccc1O
InChIInChI=1S/C13H20N2O2/c1-4-11(14)13(17)15(3)9(2)10-7-5-6-8-12(10)16/h5-9,11,16H,4,14H2,1-3H3/t9?,11-/m0/s1
InChIKeyCHHRLJYHIRBPAN-UMJHXOGRSA-N
XLogP1.65
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3,3-trimethylbutanamide
CID 103929396
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3,3-trimethylbutanamide
CID 76894927
2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-phenylacetamide
CID 60953156
5-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,2-dimethylpentanamide
CID 104684604
2-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpentanamide
CID 54870533
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylbutanamide
CID 54870634
(2R)-2-amino-N-[1-(2-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 104903057
N-[1-(2-hydroxyphenyl)ethyl]-N-methylpentanamide
CID 54916026
2-amino-N-[1-(2-fluorophenyl)ethyl]-N,4-dimethylpentanamide
CID 54870454
4-amino-N-[1-(2-hydroxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 81087863
(2S)-2-amino-N-[1-(2-fluorophenyl)ethyl]-N,3-dimethylpentanamide
CID 61172862
methyl N-[1-(2-hydroxyphenyl)ethyl]-N-methylcarbamate
CID 61044422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide (CID 79024859) is (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide is CC[C@H](N)C(=O)N(C)C(C)c1ccccc1O.
What is the InChIKey of (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
The InChIKey is CHHRLJYHIRBPAN-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-11(14)13(17)15(3)9(2)10-7-5-6-8-12(10)16/h5-9,11,16H,4,14H2,1-3H3/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
(2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide has a molecular weight of 236.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 79024859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).