2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride

C12H20ClNO2 — CID 171239815

IUPAC2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride
SMILESCOc1ccc([C@@H](N)C(C)(C)C)c(O)c1.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-12(2,3)11(13)9-6-5-8(15-4)7-10(9)14;/h5-7,11,14H,13H2,1-4H3;1H/t11-;/m1./s1
InChIKeyXOSVREXYFWOOGV-RFVHGSKJSA-N
MW245.75 g/mol
LogP2.87
Rot. Bonds2

About 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride

2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride (PubChem CID 171239815) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride
PubChem CID171239815
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride
SMILESCOc1ccc([C@@H](N)C(C)(C)C)c(O)c1.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-12(2,3)11(13)9-6-5-8(15-4)7-10(9)14;/h5-7,11,14H,13H2,1-4H3;1H/t11-;/m1./s1
InChIKeyXOSVREXYFWOOGV-RFVHGSKJSA-N
XLogP2.87
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.87
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

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methoxyphenol
CID 104582409
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
2-[(R)-amino(cyclopentyl)methyl]-5-methoxyphenol;hydrochloride
CID 171200665
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
CID 171267542
2-[(R)-amino(thiophen-2-yl)methyl]-5-methoxyphenol;hydrochloride
CID 171220205
5-methoxy-2-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141611
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
3-amino-3-(2-hydroxy-4-methoxyphenyl)propanamide
CID 170875667
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
CID 171220210

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride (CID 171239815) is 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride is COc1ccc([C@@H](N)C(C)(C)C)c(O)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride?
The InChIKey is XOSVREXYFWOOGV-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-12(2,3)11(13)9-6-5-8(15-4)7-10(9)14;/h5-7,11,14H,13H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride?
2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride is sourced from PubChem (CID 171239815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).