2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol

C10H14BrNO3 — CID 131422660

IUPAC2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@@H](N)[C@H](C)O)c1O
InChIInChI=1S/C10H14BrNO3/c1-5(13)9(12)7-3-6(11)4-8(15-2)10(7)14/h3-5,9,13-14H,12H2,1-2H3/t5-,9-/m0/s1
InChIKeyINMGSBSFAVEDAI-CDUCUWFYSA-N
MW276.13 g/mol
LogP1.54
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol

2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol (PubChem CID 131422660) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
PubChem CID131422660
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@@H](N)[C@H](C)O)c1O
InChIInChI=1S/C10H14BrNO3/c1-5(13)9(12)7-3-6(11)4-8(15-2)10(7)14/h3-5,9,13-14H,12H2,1-2H3/t5-,9-/m0/s1
InChIKeyINMGSBSFAVEDAI-CDUCUWFYSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.54
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-hydroxypropyl]-4,6-dibromophenol
CID 130990105
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264824
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264826
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
2-(5-bromo-2-hydroxy-3-methoxyphenyl)propanenitrile
CID 131433064
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
4-bromo-2-methoxy-6-(2,2,2-trifluoro-1-hydroxyethyl)phenol
CID 83954646

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol (CID 131422660) is 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol is COc1cc(Br)cc([C@@H](N)[C@H](C)O)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol?
The InChIKey is INMGSBSFAVEDAI-CDUCUWFYSA-N. The full InChI is InChI=1S/C10H14BrNO3/c1-5(13)9(12)7-3-6(11)4-8(15-2)10(7)14/h3-5,9,13-14H,12H2,1-2H3/t5-,9-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol?
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol has a molecular weight of 276.13 g/mol, XLogP of 1.54, 3 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-hydroxypropyl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 131422660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).