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

C12H16BrClN2O — CID 171254565

IUPAC3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
SMILESCC(C)(C)[C@H](N)c1c(Br)ccc(C#N)c1O.Cl
InChIInChI=1S/C12H15BrN2O.ClH/c1-12(2,3)11(15)9-8(13)5-4-7(6-14)10(9)16;/h4-5,11,16H,15H2,1-3H3;1H/t11-;/m1./s1
InChIKeyNJNBDIZDOQGCDR-RFVHGSKJSA-N
MW319.63 g/mol
LogP3.49
Rot. Bonds1

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

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride (PubChem CID 171254565) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
PubChem CID171254565
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
SMILESCC(C)(C)[C@H](N)c1c(Br)ccc(C#N)c1O.Cl
InChIInChI=1S/C12H15BrN2O.ClH/c1-12(2,3)11(15)9-8(13)5-4-7(6-14)10(9)16;/h4-5,11,16H,15H2,1-3H3;1H/t11-;/m1./s1
InChIKeyNJNBDIZDOQGCDR-RFVHGSKJSA-N
XLogP3.49
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.49
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

3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254539
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257880
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171257912
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
CID 171253088
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298923
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
CID 66511895
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride (CID 171254565) is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride is CC(C)(C)[C@H](N)c1c(Br)ccc(C#N)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
The InChIKey is NJNBDIZDOQGCDR-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15BrN2O.ClH/c1-12(2,3)11(15)9-8(13)5-4-7(6-14)10(9)16;/h4-5,11,16H,15H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride?
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride has a molecular weight of 319.63 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).