4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride

C10H11ClN2 — CID 171217684

IUPAC4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
SMILESC=C[C@H](N)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C10H10N2.ClH/c1-2-10(12)9-5-3-8(7-11)4-6-9;/h2-6,10H,1,12H2;1H/t10-;/m0./s1
InChIKeyYUBGOJHOSIDJTH-PPHPATTJSA-N
MW194.66 g/mol
LogP2.17
Rot. Bonds2

About 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride

4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride (PubChem CID 171217684) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
PubChem CID171217684
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
SMILESC=C[C@H](N)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C10H10N2.ClH/c1-2-10(12)9-5-3-8(7-11)4-6-9;/h2-6,10H,1,12H2;1H/t10-;/m0./s1
InChIKeyYUBGOJHOSIDJTH-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

4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
4-(2-aminobut-3-enyl)benzonitrile
CID 138478267
4-(1-aminoethyl)benzonitrile
CID 11544790
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
CID 171221389
3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
CID 55273925
4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
CID 130002637
4-(1-amino-2,2-difluoroethyl)benzonitrile
CID 130062082
4-hex-1-en-3-ylbenzonitrile
CID 134967082
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
azane;benzene-1,4-dicarbonitrile
CID 174336566
2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171221589

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride (CID 171217684) is 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride is C=C[C@H](N)c1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
The InChIKey is YUBGOJHOSIDJTH-PPHPATTJSA-N. The full InChI is InChI=1S/C10H10N2.ClH/c1-2-10(12)9-5-3-8(7-11)4-6-9;/h2-6,10H,1,12H2;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride?
4-[(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 4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171217684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).