2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride

C11H13ClN2 — CID 171202045

IUPAC2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
SMILESC=CC[C@@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C11H12N2.ClH/c1-2-5-11(13)10-7-4-3-6-9(10)8-12;/h2-4,6-7,11H,1,5,13H2;1H/t11-;/m1./s1
InChIKeyNRZXVICPEXKQRS-RFVHGSKJSA-N
MW208.69 g/mol
LogP2.56
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride

2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride (PubChem CID 171202045) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
PubChem CID171202045
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
SMILESC=CC[C@@H](N)c1ccccc1C#N.Cl
InChIInChI=1S/C11H12N2.ClH/c1-2-5-11(13)10-7-4-3-6-9(10)8-12;/h2-4,6-7,11H,1,5,13H2;1H/t11-;/m1./s1
InChIKeyNRZXVICPEXKQRS-RFVHGSKJSA-N
XLogP2.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.56
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

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2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
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2-[(1R)-1,3-diaminopropyl]benzonitrile
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2-[(1S)-1-aminoprop-2-enyl]benzonitrile
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2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
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1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride (CID 171202045) is 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride is C=CC[C@@H](N)c1ccccc1C#N.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride?
The InChIKey is NRZXVICPEXKQRS-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H12N2.ClH/c1-2-5-11(13)10-7-4-3-6-9(10)8-12;/h2-4,6-7,11H,1,5,13H2;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171202045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).