(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile

C10H11BrN2O — CID 131128388

IUPAC(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
SMILESCCOc1ccc(Br)cc1[C@H](N)C#N
InChIInChI=1S/C10H11BrN2O/c1-2-14-10-4-3-7(11)5-8(10)9(13)6-12/h3-5,9H,2,13H2,1H3/t9-/m1/s1
InChIKeyPAEZOZFMTKEUQU-SECBINFHSA-N
MW255.12 g/mol
LogP2.37
Rot. Bonds3

About (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile

(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile (PubChem CID 131128388) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
PubChem CID131128388
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
SMILESCCOc1ccc(Br)cc1[C@H](N)C#N
InChIInChI=1S/C10H11BrN2O/c1-2-14-10-4-3-7(11)5-8(10)9(13)6-12/h3-5,9H,2,13H2,1H3/t9-/m1/s1
InChIKeyPAEZOZFMTKEUQU-SECBINFHSA-N
XLogP2.37
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile 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

1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(R)-(5-bromo-2-ethoxyphenyl)-cyclopropylmethanamine;hydrochloride
CID 171206516
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile (CID 131128388) is (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile is CCOc1ccc(Br)cc1[C@H](N)C#N.
What is the InChIKey of (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile?
The InChIKey is PAEZOZFMTKEUQU-SECBINFHSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-2-14-10-4-3-7(11)5-8(10)9(13)6-12/h3-5,9H,2,13H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile?
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile has a molecular weight of 255.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 131128388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).