(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride

C14H23ClN2O2 — CID 119324131

IUPAC(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride
SMILESCc1ccccc1C(O)CNC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-9(2)13(15)14(18)16-8-12(17)11-7-5-4-6-10(11)3;/h4-7,9,12-13,17H,8,15H2,1-3H3,(H,16,18);1H/t12?,13-;/m0./s1
InChIKeyLCRQLOHSDDLWMP-ZEDZUCNESA-N
MW286.80 g/mol
LogP1.55
Rot. Bonds5

About (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride (PubChem CID 119324131) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride
PubChem CID119324131
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride
SMILESCc1ccccc1C(O)CNC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-9(2)13(15)14(18)16-8-12(17)11-7-5-4-6-10(11)3;/h4-7,9,12-13,17H,8,15H2,1-3H3,(H,16,18);1H/t12?,13-;/m0./s1
InChIKeyLCRQLOHSDDLWMP-ZEDZUCNESA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
(2R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-2-methyl-3-methylsulfanylpropanamide
CID 96530841
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-methylpentanamide
CID 111119754
3-(2-fluorophenyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-methylpropanamide
CID 111437226
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(methylamino)acetamide
CID 119784439
N-[2-hydroxy-2-(2-methylphenyl)ethyl]prop-2-enamide
CID 166405126
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-phenylprop-2-ynamide
CID 97072671
1,1-diethyl-3-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 97239385
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylpentan-2-yl)urea
CID 111119587
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride (CID 119324131) is (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride is Cc1ccccc1C(O)CNC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride?
The InChIKey is LCRQLOHSDDLWMP-ZEDZUCNESA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c1-9(2)13(15)14(18)16-8-12(17)11-7-5-4-6-10(11)3;/h4-7,9,12-13,17H,8,15H2,1-3H3,(H,16,18);1H/t12?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 1.55, 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-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119324131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).