4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride

C13H20ClNO2 — CID 171220395

IUPAC4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(O)c(OCC)c1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-4-16-13-8-10(5-6-12(13)15)11(14)7-9(2)3;/h5-6,8,11,15H,2,4,7,14H2,1,3H3;1H/t11-;/m0./s1
InChIKeyHZJUMWUEPHEOMV-MERQFXBCSA-N
MW257.76 g/mol
LogP3.18
Rot. Bonds5

About 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride

4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride (PubChem CID 171220395) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
PubChem CID171220395
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(O)c(OCC)c1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-4-16-13-8-10(5-6-12(13)15)11(14)7-9(2)3;/h5-6,8,11,15H,2,4,7,14H2,1,3H3;1H/t11-;/m0./s1
InChIKeyHZJUMWUEPHEOMV-MERQFXBCSA-N
XLogP3.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171200827
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
4-[(1R)-1-aminopentyl]-2-ethoxyphenol;hydrochloride
CID 171200829
4-[(1R)-1-aminohexyl]-2-ethoxyphenol
CID 171200830
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-ethoxyphenol;hydrochloride
CID 171200839
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
4-[(S)-amino(cyclopropyl)methyl]-2-ethoxyphenol;hydrochloride
CID 171220383
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
4-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-ethoxyphenol;hydrochloride
CID 171312194
4-[(R)-amino(cyclopropyl)methyl]-2-ethoxyphenol
CID 171200844
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride (CID 171220395) is 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride is C=C(C)C[C@H](N)c1ccc(O)c(OCC)c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride?
The InChIKey is HZJUMWUEPHEOMV-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-4-16-13-8-10(5-6-12(13)15)11(14)7-9(2)3;/h5-6,8,11,15H,2,4,7,14H2,1,3H3;1H/t11-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride?
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171220395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).