2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol

C13H21NO2 — CID 171253883

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
SMILESCCc1cccc([C@@H](N)C(C)(C)CO)c1O
InChIInChI=1S/C13H21NO2/c1-4-9-6-5-7-10(11(9)16)12(14)13(2,3)8-15/h5-7,12,15-16H,4,8,14H2,1-3H3/t12-/m1/s1
InChIKeyASHZQJLKXOJZBS-GFCCVEGCSA-N
MW223.32 g/mol
LogP1.97
Rot. Bonds4

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol (PubChem CID 171253883) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
PubChem CID171253883
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
SMILESCCc1cccc([C@@H](N)C(C)(C)CO)c1O
InChIInChI=1S/C13H21NO2/c1-4-9-6-5-7-10(11(9)16)12(14)13(2,3)8-15/h5-7,12,15-16H,4,8,14H2,1-3H3/t12-/m1/s1
InChIKeyASHZQJLKXOJZBS-GFCCVEGCSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
2-[(1S)-1-amino-2-hydroxyethyl]-6-ethylphenol
CID 55262993
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
CID 171255546
2-[(1R)-1-amino-3-hydroxypropyl]-6-ethylphenol
CID 171257210
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
methyl (2R)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetate
CID 171253853
2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
CID 171257230
2-ethyl-6-(1-hydroxypropan-2-yl)phenol
CID 117278483

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol (CID 171253883) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol is CCc1cccc([C@@H](N)C(C)(C)CO)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol?
The InChIKey is ASHZQJLKXOJZBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-9-6-5-7-10(11(9)16)12(14)13(2,3)8-15/h5-7,12,15-16H,4,8,14H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol has a molecular weight of 223.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol is sourced from PubChem (CID 171253883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).