2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride

C11H15Cl2NO — CID 171214984

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
SMILESC=CC[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C11H14ClNO.ClH/c1-3-4-10(13)9-6-8(12)5-7(2)11(9)14;/h3,5-6,10,14H,1,4,13H2,2H3;1H/t10-;/m1./s1
InChIKeyBYZBGWPIZSOCGZ-HNCPQSOCSA-N
MW248.15 g/mol
LogP3.35
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride

2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171214984) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171214984
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
SMILESC=CC[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C11H14ClNO.ClH/c1-3-4-10(13)9-6-8(12)5-7(2)11(9)14;/h3,5-6,10,14H,1,4,13H2,2H3;1H/t10-;/m1./s1
InChIKeyBYZBGWPIZSOCGZ-HNCPQSOCSA-N
XLogP3.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.35
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-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171222077
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride (CID 171214984) is 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride is C=CC[C@@H](N)c1cc(Cl)cc(C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is BYZBGWPIZSOCGZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H14ClNO.ClH/c1-3-4-10(13)9-6-8(12)5-7(2)11(9)14;/h3,5-6,10,14H,1,4,13H2,2H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 248.15 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171214984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).