2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride

C13H21BrClNO — CID 171254297

IUPAC2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)c([C@@H](N)C(C)(C)C)c(C)c1Br.Cl
InChIInChI=1S/C13H20BrNO.ClH/c1-7-6-9(16)10(8(2)11(7)14)12(15)13(3,4)5;/h6,12,16H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeyZRDXAKRJXNLCAY-UTONKHPSSA-N
MW322.67 g/mol
LogP4.24
Rot. Bonds1

About 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride

2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride (PubChem CID 171254297) has the molecular formula C13H21BrClNO and a molecular weight of 322.67 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride
PubChem CID171254297
Molecular FormulaC13H21BrClNO
Molecular Weight322.67 g/mol
Exact Mass321.05
IUPAC Name2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)c([C@@H](N)C(C)(C)C)c(C)c1Br.Cl
InChIInChI=1S/C13H20BrNO.ClH/c1-7-6-9(16)10(8(2)11(7)14)12(15)13(3,4)5;/h6,12,16H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeyZRDXAKRJXNLCAY-UTONKHPSSA-N
XLogP4.24
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3,5-dimethylphenol
CID 131158931
2-amino-2-(3-bromo-6-hydroxy-2,4-dimethylphenyl)acetic acid
CID 84810252
ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171257644
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
CID 171254288
4-bromo-2,3,5-trimethylphenol
CID 3629334
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
CID 171241360
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chloro-3,5-dimethylphenol
CID 66511614
2-amino-2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)acetic acid
CID 84713750
2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257323
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247467

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride (CID 171254297) is 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride is Cc1cc(O)c([C@@H](N)C(C)(C)C)c(C)c1Br.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
The InChIKey is ZRDXAKRJXNLCAY-UTONKHPSSA-N. The full InChI is InChI=1S/C13H20BrNO.ClH/c1-7-6-9(16)10(8(2)11(7)14)12(15)13(3,4)5;/h6,12,16H,15H2,1-5H3;1H/t12-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride has a molecular weight of 322.67 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-3,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 171254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).