bis[3-bromo-4-(dimethylamino)phenyl]methanol

C17H20Br2N2O — CID 68533578

IUPACbis[3-bromo-4-(dimethylamino)phenyl]methanol
SMILESCN(C)c1ccc(C(O)c2ccc(N(C)C)c(Br)c2)cc1Br
InChIInChI=1S/C17H20Br2N2O/c1-20(2)15-7-5-11(9-13(15)18)17(22)12-6-8-16(21(3)4)14(19)10-12/h5-10,17,22H,1-4H3
InChIKeyRPUWGIIFBBXIHS-UHFFFAOYSA-N
MW428.17 g/mol
LogP4.43
Rot. Bonds4

About bis[3-bromo-4-(dimethylamino)phenyl]methanol

bis[3-bromo-4-(dimethylamino)phenyl]methanol (PubChem CID 68533578) has the molecular formula C17H20Br2N2O and a molecular weight of 428.17 g/mol. Its IUPAC name is bis[3-bromo-4-(dimethylamino)phenyl]methanol.

Molecular Properties

Compound Namebis[3-bromo-4-(dimethylamino)phenyl]methanol
PubChem CID68533578
Molecular FormulaC17H20Br2N2O
Molecular Weight428.17 g/mol
Exact Mass425.99
IUPAC Namebis[3-bromo-4-(dimethylamino)phenyl]methanol
SMILESCN(C)c1ccc(C(O)c2ccc(N(C)C)c(Br)c2)cc1Br
InChIInChI=1S/C17H20Br2N2O/c1-20(2)15-7-5-11(9-13(15)18)17(22)12-6-8-16(21(3)4)14(19)10-12/h5-10,17,22H,1-4H3
InChIKeyRPUWGIIFBBXIHS-UHFFFAOYSA-N
XLogP4.43
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-bromo-4-(dimethylamino)phenyl]methanol?
The IUPAC name of bis[3-bromo-4-(dimethylamino)phenyl]methanol (CID 68533578) is bis[3-bromo-4-(dimethylamino)phenyl]methanol.
What is the SMILES notation for bis[3-bromo-4-(dimethylamino)phenyl]methanol?
The canonical SMILES for bis[3-bromo-4-(dimethylamino)phenyl]methanol is CN(C)c1ccc(C(O)c2ccc(N(C)C)c(Br)c2)cc1Br.
What is the InChIKey of bis[3-bromo-4-(dimethylamino)phenyl]methanol?
The InChIKey is RPUWGIIFBBXIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O/c1-20(2)15-7-5-11(9-13(15)18)17(22)12-6-8-16(21(3)4)14(19)10-12/h5-10,17,22H,1-4H3.
What are the key properties of bis[3-bromo-4-(dimethylamino)phenyl]methanol?
bis[3-bromo-4-(dimethylamino)phenyl]methanol has a molecular weight of 428.17 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-bromo-4-(dimethylamino)phenyl]methanol is sourced from PubChem (CID 68533578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).