2-bromo-6-[(2-ethylbutylamino)methyl]phenol

C13H20BrNO — CID 115616914

IUPAC2-bromo-6-[(2-ethylbutylamino)methyl]phenol
SMILESCCC(CC)CNCc1cccc(Br)c1O
InChIInChI=1S/C13H20BrNO/c1-3-10(4-2)8-15-9-11-6-5-7-12(14)13(11)16/h5-7,10,15-16H,3-4,8-9H2,1-2H3
InChIKeyOINRXJSRVHRQIJ-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.68
Rot. Bonds6

About 2-bromo-6-[(2-ethylbutylamino)methyl]phenol

2-bromo-6-[(2-ethylbutylamino)methyl]phenol (PubChem CID 115616914) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-bromo-6-[(2-ethylbutylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2-ethylbutylamino)methyl]phenol
PubChem CID115616914
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-bromo-6-[(2-ethylbutylamino)methyl]phenol
SMILESCCC(CC)CNCc1cccc(Br)c1O
InChIInChI=1S/C13H20BrNO/c1-3-10(4-2)8-15-9-11-6-5-7-12(14)13(11)16/h5-7,10,15-16H,3-4,8-9H2,1-2H3
InChIKeyOINRXJSRVHRQIJ-UHFFFAOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.68
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

2-bromo-6-[(2-methoxypropylamino)methyl]phenol
CID 102696044
N-[(2-bromophenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255045
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
CID 103735468
1-[(2-bromophenyl)methylamino]butan-2-ol
CID 61401914
2-bromo-6-[(ethoxyamino)methyl]phenol
CID 82709957
2-bromo-6-[[(3-hydroxy-2,2,4-trimethylpentyl)amino]methyl]phenol
CID 109380074
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
2-bromo-6-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenol
CID 61390527
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
2-[(naphthalen-1-ylmethylamino)methyl]butan-1-ol
CID 115250859

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-ethylbutylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2-ethylbutylamino)methyl]phenol (CID 115616914) is 2-bromo-6-[(2-ethylbutylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2-ethylbutylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2-ethylbutylamino)methyl]phenol is CCC(CC)CNCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(2-ethylbutylamino)methyl]phenol?
The InChIKey is OINRXJSRVHRQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-10(4-2)8-15-9-11-6-5-7-12(14)13(11)16/h5-7,10,15-16H,3-4,8-9H2,1-2H3.
What are the key properties of 2-bromo-6-[(2-ethylbutylamino)methyl]phenol?
2-bromo-6-[(2-ethylbutylamino)methyl]phenol has a molecular weight of 286.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-ethylbutylamino)methyl]phenol is sourced from PubChem (CID 115616914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).