(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride

C11H14BrClN2O2 — CID 171260487

IUPAC(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
SMILESCCOc1cc([C@H](N)CC#N)cc(Br)c1O.Cl
InChIInChI=1S/C11H13BrN2O2.ClH/c1-2-16-10-6-7(9(14)3-4-13)5-8(12)11(10)15;/h5-6,9,15H,2-3,14H2,1H3;1H/t9-;/m1./s1
InChIKeyNIZHPYRSWBQJJC-SBSPUUFOSA-N
MW321.60 g/mol
LogP2.89
Rot. Bonds4

About (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride (PubChem CID 171260487) has the molecular formula C11H14BrClN2O2 and a molecular weight of 321.60 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
PubChem CID171260487
Molecular FormulaC11H14BrClN2O2
Molecular Weight321.60 g/mol
Exact Mass319.99
IUPAC Name(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
SMILESCCOc1cc([C@H](N)CC#N)cc(Br)c1O.Cl
InChIInChI=1S/C11H13BrN2O2.ClH/c1-2-16-10-6-7(9(14)3-4-13)5-8(12)11(10)15;/h5-6,9,15H,2-3,14H2,1H3;1H/t9-;/m1./s1
InChIKeyNIZHPYRSWBQJJC-SBSPUUFOSA-N
XLogP2.89
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
4-[(1S)-1-amino-3-fluoropropyl]-2-bromo-6-ethoxyphenol
CID 171227057
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
4-[(1R)-1-amino-4-hydroxybutyl]-2-bromo-6-ethoxyphenol
CID 171207508
4-[(R)-amino(cyclopropyl)methyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171207484
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171242179
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171268979

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride (CID 171260487) is (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride is CCOc1cc([C@H](N)CC#N)cc(Br)c1O.Cl.
What is the InChIKey of (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride?
The InChIKey is NIZHPYRSWBQJJC-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13BrN2O2.ClH/c1-2-16-10-6-7(9(14)3-4-13)5-8(12)11(10)15;/h5-6,9,15H,2-3,14H2,1H3;1H/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride has a molecular weight of 321.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).