2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride

C8H10Cl3NO — CID 171217209

IUPAC2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
SMILESC[C@H](N)c1cc(Cl)cc(Cl)c1O.Cl
InChIInChI=1S/C8H9Cl2NO.ClH/c1-4(11)6-2-5(9)3-7(10)8(6)12;/h2-4,12H,11H2,1H3;1H/t4-;/m0./s1
InChIKeySUIGFTNQQUYYCK-WCCKRBBISA-N
MW242.53 g/mol
LogP3.14
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride

2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride (PubChem CID 171217209) has the molecular formula C8H10Cl3NO and a molecular weight of 242.53 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
PubChem CID171217209
Molecular FormulaC8H10Cl3NO
Molecular Weight242.53 g/mol
Exact Mass240.98
IUPAC Name2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
SMILESC[C@H](N)c1cc(Cl)cc(Cl)c1O.Cl
InChIInChI=1S/C8H9Cl2NO.ClH/c1-4(11)6-2-5(9)3-7(10)8(6)12;/h2-4,12H,11H2,1H3;1H/t4-;/m0./s1
InChIKeySUIGFTNQQUYYCK-WCCKRBBISA-N
XLogP3.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171233500
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
CID 171197734
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
CID 171160601
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride (CID 171217209) is 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride is C[C@H](N)c1cc(Cl)cc(Cl)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride?
The InChIKey is SUIGFTNQQUYYCK-WCCKRBBISA-N. The full InChI is InChI=1S/C8H9Cl2NO.ClH/c1-4(11)6-2-5(9)3-7(10)8(6)12;/h2-4,12H,11H2,1H3;1H/t4-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride?
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride has a molecular weight of 242.53 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride is sourced from PubChem (CID 171217209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).