2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride

C11H16Cl3NO — CID 171197707

IUPAC2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
SMILESCCCC[C@@H](N)c1cc(Cl)cc(Cl)c1O.Cl
InChIInChI=1S/C11H15Cl2NO.ClH/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15;/h5-6,10,15H,2-4,14H2,1H3;1H/t10-;/m1./s1
InChIKeyISHBQLXLHDWLMK-HNCPQSOCSA-N
MW284.61 g/mol
LogP4.31
Rot. Bonds4

About 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride

2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride (PubChem CID 171197707) has the molecular formula C11H16Cl3NO and a molecular weight of 284.61 g/mol. Its IUPAC name is 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
PubChem CID171197707
Molecular FormulaC11H16Cl3NO
Molecular Weight284.61 g/mol
Exact Mass283.03
IUPAC Name2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
SMILESCCCC[C@@H](N)c1cc(Cl)cc(Cl)c1O.Cl
InChIInChI=1S/C11H15Cl2NO.ClH/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15;/h5-6,10,15H,2-4,14H2,1H3;1H/t10-;/m1./s1
InChIKeyISHBQLXLHDWLMK-HNCPQSOCSA-N
XLogP4.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.61
LogP ≤ 54.31
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-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
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-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
2-[(1S)-1-aminohexyl]-6-chlorophenol
CID 171224317
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
2,4-dichloro-6-(1-nitrosodecyl)phenol
CID 123585991
2,4-dichloro-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308533

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride (CID 171197707) is 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride is CCCC[C@@H](N)c1cc(Cl)cc(Cl)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride?
The InChIKey is ISHBQLXLHDWLMK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15Cl2NO.ClH/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15;/h5-6,10,15H,2-4,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride?
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride has a molecular weight of 284.61 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride is sourced from PubChem (CID 171197707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).