(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride

C9H10BrClN2O — CID 171259937

IUPAC(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1cc(O)ccc1Br
InChIInChI=1S/C9H9BrN2O.ClH/c10-8-2-1-6(13)5-7(8)9(12)3-4-11;/h1-2,5,9,13H,3,12H2;1H/t9-;/m0./s1
InChIKeyVXHTWQROBGFGGH-FVGYRXGTSA-N
MW277.55 g/mol
LogP2.49
Rot. Bonds2

About (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride (PubChem CID 171259937) has the molecular formula C9H10BrClN2O and a molecular weight of 277.55 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride
PubChem CID171259937
Molecular FormulaC9H10BrClN2O
Molecular Weight277.55 g/mol
Exact Mass275.97
IUPAC Name(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1cc(O)ccc1Br
InChIInChI=1S/C9H9BrN2O.ClH/c10-8-2-1-6(13)5-7(8)9(12)3-4-11;/h1-2,5,9,13H,3,12H2;1H/t9-;/m0./s1
InChIKeyVXHTWQROBGFGGH-FVGYRXGTSA-N
XLogP2.49
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
CID 130000376
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
CID 171223095
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
CID 130988997

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride (CID 171259937) is (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1cc(O)ccc1Br.
What is the InChIKey of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride?
The InChIKey is VXHTWQROBGFGGH-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H9BrN2O.ClH/c10-8-2-1-6(13)5-7(8)9(12)3-4-11;/h1-2,5,9,13H,3,12H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride has a molecular weight of 277.55 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).