2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride

C12H18ClNO — CID 171253865

IUPAC2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
SMILESC=CC[C@H](N)c1cccc(CC)c1O.Cl
InChIInChI=1S/C12H17NO.ClH/c1-3-6-11(13)10-8-5-7-9(4-2)12(10)14;/h3,5,7-8,11,14H,1,4,6,13H2,2H3;1H/t11-;/m0./s1
InChIKeyOXVGSJDIUPCQSK-MERQFXBCSA-N
MW227.73 g/mol
LogP2.95
Rot. Bonds4

About 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride (PubChem CID 171253865) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
PubChem CID171253865
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
SMILESC=CC[C@H](N)c1cccc(CC)c1O.Cl
InChIInChI=1S/C12H17NO.ClH/c1-3-6-11(13)10-8-5-7-9(4-2)12(10)14;/h3,5,7-8,11,14H,1,4,6,13H2,2H3;1H/t11-;/m0./s1
InChIKeyOXVGSJDIUPCQSK-MERQFXBCSA-N
XLogP2.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-6-ethylphenol
CID 55262993
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
CID 171257230
2-[(1R)-1-amino-3-hydroxypropyl]-6-ethylphenol
CID 171257210
2-[(1S)-1-amino-2-cyclopropylethyl]-6-ethylphenol
CID 171253881
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
2-(4-aminobutan-2-yl)-6-ethylphenol
CID 117284201
(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile
CID 130707253
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
CID 171253883

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride (CID 171253865) is 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride is C=CC[C@H](N)c1cccc(CC)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride?
The InChIKey is OXVGSJDIUPCQSK-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-3-6-11(13)10-8-5-7-9(4-2)12(10)14;/h3,5,7-8,11,14H,1,4,6,13H2,2H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride has a molecular weight of 227.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride is sourced from PubChem (CID 171253865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).