2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol

C11H16BrNO3 — CID 171212914

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@H](N)CCCO)c1O
InChIInChI=1S/C11H16BrNO3/c1-16-10-6-7(12)5-8(11(10)15)9(13)3-2-4-14/h5-6,9,14-15H,2-4,13H2,1H3/t9-/m1/s1
InChIKeyMVUIJNFBIIIDCU-SECBINFHSA-N
MW290.16 g/mol
LogP1.94
Rot. Bonds5

About 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol

2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol (PubChem CID 171212914) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
PubChem CID171212914
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@H](N)CCCO)c1O
InChIInChI=1S/C11H16BrNO3/c1-16-10-6-7(12)5-8(11(10)15)9(13)3-2-4-14/h5-6,9,14-15H,2-4,13H2,1H3/t9-/m1/s1
InChIKeyMVUIJNFBIIIDCU-SECBINFHSA-N
XLogP1.94
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.94
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

4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dibromophenol;hydrochloride
CID 171197693
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
4-(1-amino-3-hydroxypropyl)-2,3-dibromo-6-methoxyphenol
CID 170874488
4-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol
CID 171200778

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol (CID 171212914) is 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol is COc1cc(Br)cc([C@H](N)CCCO)c1O.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol?
The InChIKey is MVUIJNFBIIIDCU-SECBINFHSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-16-10-6-7(12)5-8(11(10)15)9(13)3-2-4-14/h5-6,9,14-15H,2-4,13H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol?
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol has a molecular weight of 290.16 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 171212914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).