2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol

C10H13Cl2NO2 — CID 171197734

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
SMILESN[C@H](CCCO)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H13Cl2NO2/c11-6-4-7(9(13)2-1-3-14)10(15)8(12)5-6/h4-5,9,14-15H,1-3,13H2/t9-/m1/s1
InChIKeyKPETYZCJYXYKSG-SECBINFHSA-N
MW250.12 g/mol
LogP2.47
Rot. Bonds4

About 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol

2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol (PubChem CID 171197734) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
PubChem CID171197734
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
SMILESN[C@H](CCCO)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H13Cl2NO2/c11-6-4-7(9(13)2-1-3-14)10(15)8(12)5-6/h4-5,9,14-15H,1-3,13H2/t9-/m1/s1
InChIKeyKPETYZCJYXYKSG-SECBINFHSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-chlorophenol
CID 130664393
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
(3R)-3-amino-3-(2-amino-3,5-dichlorophenyl)propan-1-ol
CID 130692934
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol (CID 171197734) is 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol is N[C@H](CCCO)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol?
The InChIKey is KPETYZCJYXYKSG-SECBINFHSA-N. The full InChI is InChI=1S/C10H13Cl2NO2/c11-6-4-7(9(13)2-1-3-14)10(15)8(12)5-6/h4-5,9,14-15H,1-3,13H2/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol?
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol has a molecular weight of 250.12 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol is sourced from PubChem (CID 171197734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).