2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride

C15H23BrClNO3 — CID 171264826

IUPAC2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@@H](N)[C@@H](O)C2CCCCC2)c1O.Cl
InChIInChI=1S/C15H22BrNO3.ClH/c1-20-12-8-10(16)7-11(15(12)19)13(17)14(18)9-5-3-2-4-6-9;/h7-9,13-14,18-19H,2-6,17H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyKXLNRCNRLOGIAZ-DFQHDRSWSA-N
MW380.71 g/mol
LogP3.53
Rot. Bonds4

About 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride

2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171264826) has the molecular formula C15H23BrClNO3 and a molecular weight of 380.71 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
PubChem CID171264826
Molecular FormulaC15H23BrClNO3
Molecular Weight380.71 g/mol
Exact Mass379.05
IUPAC Name2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@@H](N)[C@@H](O)C2CCCCC2)c1O.Cl
InChIInChI=1S/C15H22BrNO3.ClH/c1-20-12-8-10(16)7-11(15(12)19)13(17)14(18)9-5-3-2-4-6-9;/h7-9,13-14,18-19H,2-6,17H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyKXLNRCNRLOGIAZ-DFQHDRSWSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264824
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
CID 171266422
4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
CID 171265815
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171266633
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclohexylethanol
CID 171267437
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclopentylethanol;hydrochloride
CID 171267436
(1R,2S)-2-amino-1-cyclohexyl-2-(2,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171162374
4-[(R)-amino(cyclohexyl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171215506
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-dibromophenol
CID 171266417
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171265627

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride (CID 171264826) is 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride is COc1cc(Br)cc([C@@H](N)[C@@H](O)C2CCCCC2)c1O.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is KXLNRCNRLOGIAZ-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H22BrNO3.ClH/c1-20-12-8-10(16)7-11(15(12)19)13(17)14(18)9-5-3-2-4-6-9;/h7-9,13-14,18-19H,2-6,17H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride?
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 380.71 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171264826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).