5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol

C12H18BrNO2 — CID 104582475

IUPAC5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol
SMILESCC(O)CCNC(C)c1ccc(Br)cc1O
InChIInChI=1S/C12H18BrNO2/c1-8(15)5-6-14-9(2)11-4-3-10(13)7-12(11)16/h3-4,7-9,14-16H,5-6H2,1-2H3
InChIKeyMJXGZRUNNDRHBE-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.58
Rot. Bonds5

About 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol

5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol (PubChem CID 104582475) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol
PubChem CID104582475
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol
SMILESCC(O)CCNC(C)c1ccc(Br)cc1O
InChIInChI=1S/C12H18BrNO2/c1-8(15)5-6-14-9(2)11-4-3-10(13)7-12(11)16/h3-4,7-9,14-16H,5-6H2,1-2H3
InChIKeyMJXGZRUNNDRHBE-UHFFFAOYSA-N
XLogP2.58
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
5-bromo-2-[1-(3-methylsulfanylpropylamino)ethyl]phenol
CID 104582561
5-bromo-2-[1-(2-cyclopropylethylamino)ethyl]phenol
CID 104583290
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
CID 60735142
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
(2R)-4-[[(1R)-1-(2-methylphenyl)ethyl]amino]butan-2-ol
CID 96784262
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol?
The IUPAC name of 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol (CID 104582475) is 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol.
What is the SMILES notation for 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol?
The canonical SMILES for 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol is CC(O)CCNC(C)c1ccc(Br)cc1O.
What is the InChIKey of 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol?
The InChIKey is MJXGZRUNNDRHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(15)5-6-14-9(2)11-4-3-10(13)7-12(11)16/h3-4,7-9,14-16H,5-6H2,1-2H3.
What are the key properties of 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol?
5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol has a molecular weight of 288.19 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(3-hydroxybutylamino)ethyl]phenol is sourced from PubChem (CID 104582475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).