4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol

C12H18BrNO2 — CID 104588373

IUPAC4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
SMILESCC(C)OCCNCc1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO2/c1-9(2)16-6-5-14-8-10-7-11(13)3-4-12(10)15/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyFZHUQDCTZQUIKG-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.67
Rot. Bonds6

About 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol

4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol (PubChem CID 104588373) has the molecular formula C12H18BrNO2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
PubChem CID104588373
Molecular FormulaC12H18BrNO2
Molecular Weight288.18 g/mol
Exact Mass287.05
IUPAC Name4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
SMILESCC(C)OCCNCc1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO2/c1-9(2)16-6-5-14-8-10-7-11(13)3-4-12(10)15/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyFZHUQDCTZQUIKG-UHFFFAOYSA-N
XLogP2.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588313
4-bromo-2-[(2-ethoxypropylamino)methyl]phenol
CID 115655656
4-chloro-2-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 28726847
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813
2-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 107738006
4-bromo-2-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 103773788
tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107738040
4-bromo-2-hydroxy-N-(2-propan-2-yloxyethyl)benzamide
CID 113429309
4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 113434581

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol (CID 104588373) is 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol is CC(C)OCCNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol?
The InChIKey is FZHUQDCTZQUIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(2)16-6-5-14-8-10-7-11(13)3-4-12(10)15/h3-4,7,9,14-15H,5-6,8H2,1-2H3.
What are the key properties of 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol?
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol has a molecular weight of 288.18 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol is sourced from PubChem (CID 104588373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).