4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol

C13H20BrNO — CID 104583909

IUPAC4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol
SMILESCCC(C)(C)NC(C)c1cc(Br)ccc1O
InChIInChI=1S/C13H20BrNO/c1-5-13(3,4)15-9(2)11-8-10(14)6-7-12(11)16/h6-9,15-16H,5H2,1-4H3
InChIKeyJIIYDRMHTSJJJC-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol

4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol (PubChem CID 104583909) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol
PubChem CID104583909
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol
SMILESCCC(C)(C)NC(C)c1cc(Br)ccc1O
InChIInChI=1S/C13H20BrNO/c1-5-13(3,4)15-9(2)11-8-10(14)6-7-12(11)16/h6-9,15-16H,5H2,1-4H3
InChIKeyJIIYDRMHTSJJJC-UHFFFAOYSA-N
XLogP3.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-[1-(2-methylbutan-2-ylamino)ethyl]phenyl]butanamide
CID 43824468
4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104583031
N-[1-(2-bromophenyl)ethyl]-2-methylbutan-2-amine
CID 43824431
2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43731188
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,4,4-trimethylpentan-2-amine
CID 82964931
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(cyclopentylamino)ethyl]phenol
CID 104581360
4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol
CID 104581979
4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
CID 171198644
4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
CID 104925227
4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
CID 113376022

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol (CID 104583909) is 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol is CCC(C)(C)NC(C)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol?
The InChIKey is JIIYDRMHTSJJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-5-13(3,4)15-9(2)11-8-10(14)6-7-12(11)16/h6-9,15-16H,5H2,1-4H3.
What are the key properties of 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol?
4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol has a molecular weight of 286.21 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol is sourced from PubChem (CID 104583909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).