2-[(1S)-1-aminoethyl]-4,5-dichlorophenol

C8H9Cl2NO — CID 96708426

IUPAC2-[(1S)-1-aminoethyl]-4,5-dichlorophenol
SMILESC[C@H](N)c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C8H9Cl2NO/c1-4(11)5-2-6(9)7(10)3-8(5)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeySLBOUPRNIJDBDA-BYPYZUCNSA-N
MW206.07 g/mol
LogP2.72
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol

2-[(1S)-1-aminoethyl]-4,5-dichlorophenol (PubChem CID 96708426) has the molecular formula C8H9Cl2NO and a molecular weight of 206.07 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4,5-dichlorophenol
PubChem CID96708426
Molecular FormulaC8H9Cl2NO
Molecular Weight206.07 g/mol
Exact Mass205.01
IUPAC Name2-[(1S)-1-aminoethyl]-4,5-dichlorophenol
SMILESC[C@H](N)c1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C8H9Cl2NO/c1-4(11)5-2-6(9)7(10)3-8(5)12/h2-4,12H,11H2,1H3/t4-/m0/s1
InChIKeySLBOUPRNIJDBDA-BYPYZUCNSA-N
XLogP2.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 52.72
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

5-amino-2-[(1R)-1-aminoethyl]-4-chlorophenol
CID 130770948
2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride
CID 175670800
4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
CID 130634457
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
2-(2-amino-1-hydroxypropyl)-4-chloro-5-methylphenol
CID 84681407
4-(1-aminoethyl)-5-chloro-2-methoxyphenol;hydrochloride
CID 57480108
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877
2-[(1R)-1-amino-2-methylpropyl]-5-chloro-4-fluorophenol
CID 130699208
2-amino-1-(4,5-dichloro-2-methylphenyl)propan-1-ol
CID 84796743
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol (CID 96708426) is 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol is C[C@H](N)c1cc(Cl)c(Cl)cc1O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol?
The InChIKey is SLBOUPRNIJDBDA-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9Cl2NO/c1-4(11)5-2-6(9)7(10)3-8(5)12/h2-4,12H,11H2,1H3/t4-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4,5-dichlorophenol?
2-[(1S)-1-aminoethyl]-4,5-dichlorophenol has a molecular weight of 206.07 g/mol, XLogP of 2.72, 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]-4,5-dichlorophenol is sourced from PubChem (CID 96708426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).