2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride

C13H18BrCl2NO — CID 171253713

IUPAC2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)cc(Br)c1O)C1CCCCC1
InChIInChI=1S/C13H17BrClNO.ClH/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;1H/t12-;/m0./s1
InChIKeyOLNMFDAAJIOWFV-YDALLXLXSA-N
MW355.10 g/mol
LogP4.81
Rot. Bonds2

About 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride

2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride (PubChem CID 171253713) has the molecular formula C13H18BrCl2NO and a molecular weight of 355.10 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
PubChem CID171253713
Molecular FormulaC13H18BrCl2NO
Molecular Weight355.10 g/mol
Exact Mass352.99
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)cc(Br)c1O)C1CCCCC1
InChIInChI=1S/C13H17BrClNO.ClH/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;1H/t12-;/m0./s1
InChIKeyOLNMFDAAJIOWFV-YDALLXLXSA-N
XLogP4.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 54.81
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-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(R)-amino(cyclobutyl)methyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257666
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539
(S)-(2-bromo-5-chlorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171223307
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623
(R)-(5-chloro-2-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171202097

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride (CID 171253713) is 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride is Cl.N[C@H](c1cc(Cl)cc(Br)c1O)C1CCCCC1.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride?
The InChIKey is OLNMFDAAJIOWFV-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17BrClNO.ClH/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;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride?
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride has a molecular weight of 355.10 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride is sourced from PubChem (CID 171253713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).