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

C10H13Cl2NO — CID 130677295

IUPAC2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
SMILESCCC[C@@H](N)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H13Cl2NO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h4-5,9,14H,2-3,13H2,1H3/t9-/m1/s1
InChIKeyHQBYDEYDWCSLRT-SECBINFHSA-N
MW234.13 g/mol
LogP3.50
Rot. Bonds3

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

2-[(1R)-1-aminobutyl]-4,6-dichlorophenol (PubChem CID 130677295) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
PubChem CID130677295
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC Name2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
SMILESCCC[C@@H](N)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H13Cl2NO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h4-5,9,14H,2-3,13H2,1H3/t9-/m1/s1
InChIKeyHQBYDEYDWCSLRT-SECBINFHSA-N
XLogP3.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 53.50
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

2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
CID 171197734
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
2-(1-aminobutyl)-5-chlorophenol
CID 55271599
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol (CID 130677295) is 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol is CCC[C@@H](N)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol?
The InChIKey is HQBYDEYDWCSLRT-SECBINFHSA-N. The full InChI is InChI=1S/C10H13Cl2NO/c1-2-3-9(13)7-4-6(11)5-8(12)10(7)14/h4-5,9,14H,2-3,13H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol?
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol has a molecular weight of 234.13 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobutyl]-4,6-dichlorophenol is sourced from PubChem (CID 130677295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).