4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol

C14H22BrNO — CID 82981508

IUPAC4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
SMILESCC(N(C)Cc1cc(Br)ccc1O)C(C)(C)C
InChIInChI=1S/C14H22BrNO/c1-10(14(2,3)4)16(5)9-11-8-12(15)6-7-13(11)17/h6-8,10,17H,9H2,1-5H3
InChIKeyOAJZZCYPGBPSCL-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.02
Rot. Bonds3

About 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol

4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol (PubChem CID 82981508) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
PubChem CID82981508
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
SMILESCC(N(C)Cc1cc(Br)ccc1O)C(C)(C)C
InChIInChI=1S/C14H22BrNO/c1-10(14(2,3)4)16(5)9-11-8-12(15)6-7-13(11)17/h6-8,10,17H,9H2,1-5H3
InChIKeyOAJZZCYPGBPSCL-UHFFFAOYSA-N
XLogP4.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-methylphenol
CID 82981814
4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82982203
4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
CID 113281322
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
4-bromo-2-(3-hydroxybutyl)phenol
CID 134275003
2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid
CID 107740168
4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 82981356
4-bromo-2-[(N,4-dimethylanilino)methyl]phenol
CID 82979138
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137594
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288
4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
CID 103838856

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol (CID 82981508) is 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol is CC(N(C)Cc1cc(Br)ccc1O)C(C)(C)C.
What is the InChIKey of 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?
The InChIKey is OAJZZCYPGBPSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-10(14(2,3)4)16(5)9-11-8-12(15)6-7-13(11)17/h6-8,10,17H,9H2,1-5H3.
What are the key properties of 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?
4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol has a molecular weight of 300.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol is sourced from PubChem (CID 82981508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).