4-bromo-2-[(dimethylamino)methyl]phenol

C9H12BrNO — CID 521096

IUPAC4-bromo-2-[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(Br)ccc1O
InChIInChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3
InChIKeyVKWZAKOXYMCAER-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.22
Rot. Bonds2

About 4-bromo-2-[(dimethylamino)methyl]phenol

4-bromo-2-[(dimethylamino)methyl]phenol (PubChem CID 521096) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 4-bromo-2-[(dimethylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(dimethylamino)methyl]phenol
PubChem CID521096
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name4-bromo-2-[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(Br)ccc1O
InChIInChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3
InChIKeyVKWZAKOXYMCAER-UHFFFAOYSA-N
XLogP2.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(dimethylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(dimethylamino)methyl]phenol (CID 521096) is 4-bromo-2-[(dimethylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(dimethylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(dimethylamino)methyl]phenol is CN(C)Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(dimethylamino)methyl]phenol?
The InChIKey is VKWZAKOXYMCAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3.
What are the key properties of 4-bromo-2-[(dimethylamino)methyl]phenol?
4-bromo-2-[(dimethylamino)methyl]phenol has a molecular weight of 230.10 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(dimethylamino)methyl]phenol is sourced from PubChem (CID 521096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).