6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol

C10H11Cl2NO — CID 131032181

IUPAC6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
SMILESC=CC[C@@H](N)c1ccc(Cl)c(Cl)c1O
InChIInChI=1S/C10H11Cl2NO/c1-2-3-8(13)6-4-5-7(11)9(12)10(6)14/h2,4-5,8,14H,1,3,13H2/t8-/m1/s1
InChIKeyUBGPCVJDIPQWTF-MRVPVSSYSA-N
MW232.11 g/mol
LogP3.27
Rot. Bonds3

About 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol

6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol (PubChem CID 131032181) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol.

Molecular Properties

Compound Name6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
PubChem CID131032181
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
SMILESC=CC[C@@H](N)c1ccc(Cl)c(Cl)c1O
InChIInChI=1S/C10H11Cl2NO/c1-2-3-8(13)6-4-5-7(11)9(12)10(6)14/h2,4-5,8,14H,1,3,13H2/t8-/m1/s1
InChIKeyUBGPCVJDIPQWTF-MRVPVSSYSA-N
XLogP3.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 53.27
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

4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
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1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
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6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-dichlorophenol;hydrochloride
CID 171257341
5-(1-aminobut-3-enyl)-1H-indol-4-ol
CID 76848376
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
CID 131623917

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol?
The IUPAC name of 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol (CID 131032181) is 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol.
What is the SMILES notation for 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol?
The canonical SMILES for 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol is C=CC[C@@H](N)c1ccc(Cl)c(Cl)c1O.
What is the InChIKey of 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol?
The InChIKey is UBGPCVJDIPQWTF-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c1-2-3-8(13)6-4-5-7(11)9(12)10(6)14/h2,4-5,8,14H,1,3,13H2/t8-/m1/s1.
What are the key properties of 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol?
6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol has a molecular weight of 232.11 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol is sourced from PubChem (CID 131032181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).