(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride

C14H23ClN2O2 — CID 119297048

IUPAC(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(O)c1ccc(CNC(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-9(2)13(15)14(18)16-8-11-4-6-12(7-5-11)10(3)17;/h4-7,9-10,13,17H,8,15H2,1-3H3,(H,16,18);1H/t10?,13-;/m0./s1
InChIKeyHTTKQMYLLGAEBY-FOKUGOJKSA-N
MW286.80 g/mol
LogP1.76
Rot. Bonds5

About (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 119297048) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID119297048
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(O)c1ccc(CNC(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-9(2)13(15)14(18)16-8-11-4-6-12(7-5-11)10(3)17;/h4-7,9-10,13,17H,8,15H2,1-3H3,(H,16,18);1H/t10?,13-;/m0./s1
InChIKeyHTTKQMYLLGAEBY-FOKUGOJKSA-N
XLogP1.76
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]propanamide;hydrochloride
CID 119297040
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 61250496
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
2-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119835831
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907
(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384810
(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide
CID 66568601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride (CID 119297048) is (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride is CC(O)c1ccc(CNC(=O)[C@@H](N)C(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is HTTKQMYLLGAEBY-FOKUGOJKSA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c1-9(2)13(15)14(18)16-8-11-4-6-12(7-5-11)10(3)17;/h4-7,9-10,13,17H,8,15H2,1-3H3,(H,16,18);1H/t10?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119297048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).