5-(1-aminobut-3-enyl)-2-bromophenol

C10H12BrNO — CID 130043206

IUPAC5-(1-aminobut-3-enyl)-2-bromophenol
SMILESC=CCC(N)c1ccc(Br)c(O)c1
InChIInChI=1S/C10H12BrNO/c1-2-3-9(12)7-4-5-8(11)10(13)6-7/h2,4-6,9,13H,1,3,12H2
InChIKeyFDEVPOCHWGZWSI-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.73
Rot. Bonds3

About 5-(1-aminobut-3-enyl)-2-bromophenol

5-(1-aminobut-3-enyl)-2-bromophenol (PubChem CID 130043206) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 5-(1-aminobut-3-enyl)-2-bromophenol.

Molecular Properties

Compound Name5-(1-aminobut-3-enyl)-2-bromophenol
PubChem CID130043206
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name5-(1-aminobut-3-enyl)-2-bromophenol
SMILESC=CCC(N)c1ccc(Br)c(O)c1
InChIInChI=1S/C10H12BrNO/c1-2-3-9(12)7-4-5-8(11)10(13)6-7/h2,4-6,9,13H,1,3,12H2
InChIKeyFDEVPOCHWGZWSI-UHFFFAOYSA-N
XLogP2.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
5-(1-amino-2-hydroxyethyl)-2-bromophenol
CID 84795164
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171198533
4-[(1R)-1-aminopent-4-enyl]-2-bromophenol
CID 171204295
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminobut-3-enyl)-2-bromophenol?
The IUPAC name of 5-(1-aminobut-3-enyl)-2-bromophenol (CID 130043206) is 5-(1-aminobut-3-enyl)-2-bromophenol.
What is the SMILES notation for 5-(1-aminobut-3-enyl)-2-bromophenol?
The canonical SMILES for 5-(1-aminobut-3-enyl)-2-bromophenol is C=CCC(N)c1ccc(Br)c(O)c1.
What is the InChIKey of 5-(1-aminobut-3-enyl)-2-bromophenol?
The InChIKey is FDEVPOCHWGZWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-2-3-9(12)7-4-5-8(11)10(13)6-7/h2,4-6,9,13H,1,3,12H2.
What are the key properties of 5-(1-aminobut-3-enyl)-2-bromophenol?
5-(1-aminobut-3-enyl)-2-bromophenol has a molecular weight of 242.12 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminobut-3-enyl)-2-bromophenol is sourced from PubChem (CID 130043206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).