2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride

C11H15ClFNO2 — CID 171256017

IUPAC2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride
SMILESC=CC[C@H](N)c1cc(F)cc(OC)c1O.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-3-4-9(13)8-5-7(12)6-10(15-2)11(8)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m0./s1
InChIKeyCZMZIYAYUJBWPD-FVGYRXGTSA-N
MW247.70 g/mol
LogP2.54
Rot. Bonds4

About 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride (PubChem CID 171256017) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride
PubChem CID171256017
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride
SMILESC=CC[C@H](N)c1cc(F)cc(OC)c1O.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-3-4-9(13)8-5-7(12)6-10(15-2)11(8)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m0./s1
InChIKeyCZMZIYAYUJBWPD-FVGYRXGTSA-N
XLogP2.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-amino-2-fluoroethyl]-4-fluoro-6-methoxyphenol
CID 131154819
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
2-[(1R)-1-amino-2-hydroxyethyl]-4-fluoro-6-methoxyphenol
CID 66514040
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171259381
1-(5-fluoro-2-methoxy-3-pyridinyl)but-3-en-1-amine
CID 147248052
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171256037
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride (CID 171256017) is 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride is C=CC[C@H](N)c1cc(F)cc(OC)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride?
The InChIKey is CZMZIYAYUJBWPD-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-3-4-9(13)8-5-7(12)6-10(15-2)11(8)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171256017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).