2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol

C13H17BrClNO — CID 171257056

IUPAC2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
SMILESN[C@@H](c1cc(Cl)cc(Br)c1O)C1CCCCC1
InChIInChI=1S/C13H17BrClNO/c14-11-7-9(15)6-10(13(11)17)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m1/s1
InChIKeyTURATWFGIFYUMK-GFCCVEGCSA-N
MW318.64 g/mol
LogP4.39
Rot. Bonds2

About 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol

2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol (PubChem CID 171257056) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
PubChem CID171257056
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
SMILESN[C@@H](c1cc(Cl)cc(Br)c1O)C1CCCCC1
InChIInChI=1S/C13H17BrClNO/c14-11-7-9(15)6-10(13(11)17)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m1/s1
InChIKeyTURATWFGIFYUMK-GFCCVEGCSA-N
XLogP4.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.39
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-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623
2-[(R)-amino(cyclobutyl)methyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257666
(2-bromo-4-chlorophenyl)-cyclobutylmethanamine
CID 103947074
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(S)-amino(cyclobutyl)methyl]-5-bromo-4-hydroxybenzoic acid
CID 171254794
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol?
The IUPAC name of 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol (CID 171257056) is 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol.
What is the SMILES notation for 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol?
The canonical SMILES for 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol is N[C@@H](c1cc(Cl)cc(Br)c1O)C1CCCCC1.
What is the InChIKey of 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol?
The InChIKey is TURATWFGIFYUMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-11-7-9(15)6-10(13(11)17)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m1/s1.
What are the key properties of 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol?
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol has a molecular weight of 318.64 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol is sourced from PubChem (CID 171257056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).