2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride

C10H10ClN3 — CID 171259902

IUPAC2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccccc1C#N
InChIInChI=1S/C10H9N3.ClH/c11-6-5-10(13)9-4-2-1-3-8(9)7-12;/h1-4,10H,5,13H2;1H/t10-;/m0./s1
InChIKeyJYIFCCATWIUHQB-PPHPATTJSA-N
MW207.66 g/mol
LogP1.89
Rot. Bonds2

About 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride

2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride (PubChem CID 171259902) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
PubChem CID171259902
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccccc1C#N
InChIInChI=1S/C10H9N3.ClH/c11-6-5-10(13)9-4-2-1-3-8(9)7-12;/h1-4,10H,5,13H2;1H/t10-;/m0./s1
InChIKeyJYIFCCATWIUHQB-PPHPATTJSA-N
XLogP1.89
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171202040
2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
CID 171221617
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride (CID 171259902) is 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride is Cl.N#CC[C@H](N)c1ccccc1C#N.
What is the InChIKey of 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride?
The InChIKey is JYIFCCATWIUHQB-PPHPATTJSA-N. The full InChI is InChI=1S/C10H9N3.ClH/c11-6-5-10(13)9-4-2-1-3-8(9)7-12;/h1-4,10H,5,13H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride?
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride has a molecular weight of 207.66 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171259902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).