2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride

C10H11ClN2 — CID 171221589

IUPAC2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
SMILESC=C[C@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C10H10N2.ClH/c1-2-10(12)9-6-4-3-5-8(9)7-11;/h2-6,10H,1,12H2;1H/t10-;/m0./s1
InChIKeyUVTVMQKOWIKNHA-PPHPATTJSA-N
MW194.66 g/mol
LogP2.17
Rot. Bonds2

About 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride

2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride (PubChem CID 171221589) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
PubChem CID171221589
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
SMILESC=C[C@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C10H10N2.ClH/c1-2-10(12)9-6-4-3-5-8(9)7-11;/h2-6,10H,1,12H2;1H/t10-;/m0./s1
InChIKeyUVTVMQKOWIKNHA-PPHPATTJSA-N
XLogP2.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminoprop-2-enyl]benzonitrile
CID 131090476
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
2-(1-hydroxyprop-2-enyl)benzonitrile
CID 86092057
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
3-[(1R)-1-aminoprop-2-enyl]furan-2-carbonitrile
CID 130665425
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472
2-[2-(1-aminoprop-2-enyl)phenyl]acetonitrile
CID 55283390
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
CID 162309012
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
2-[(1R)-1-aminoprop-2-enyl]-6-fluorobenzonitrile
CID 55274364
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride (CID 171221589) is 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride is C=C[C@H](N)c1ccccc1C#N.Cl.
What is the InChIKey of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
The InChIKey is UVTVMQKOWIKNHA-PPHPATTJSA-N. The full InChI is InChI=1S/C10H10N2.ClH/c1-2-10(12)9-6-4-3-5-8(9)7-11;/h2-6,10H,1,12H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride has a molecular weight of 194.66 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).