2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol

C11H14BrNO2 — CID 171212873

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
SMILESC=CC[C@@H](N)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C11H14BrNO2/c1-3-4-9(13)8-5-7(12)6-10(15-2)11(8)14/h3,5-6,9,14H,1,4,13H2,2H3/t9-/m1/s1
InChIKeySZSGQEZATJQUPN-SECBINFHSA-N
MW272.14 g/mol
LogP2.74
Rot. Bonds4

About 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol

2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol (PubChem CID 171212873) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
PubChem CID171212873
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
SMILESC=CC[C@@H](N)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C11H14BrNO2/c1-3-4-9(13)8-5-7(12)6-10(15-2)11(8)14/h3,5-6,9,14H,1,4,13H2,2H3/t9-/m1/s1
InChIKeySZSGQEZATJQUPN-SECBINFHSA-N
XLogP2.74
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171256017
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
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-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol (CID 171212873) is 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol is C=CC[C@@H](N)c1cc(Br)cc(OC)c1O.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol?
The InChIKey is SZSGQEZATJQUPN-SECBINFHSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-3-4-9(13)8-5-7(12)6-10(15-2)11(8)14/h3,5-6,9,14H,1,4,13H2,2H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol?
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol has a molecular weight of 272.14 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 171212873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).