1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine

C33H39Br3N4O2 — CID 158290024

IUPAC1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine
SMILESBrCc1ccc(Br)cc1.Brc1ccc(CN2CCOC(c3cccnc3)C2)cc1.C.c1cncc(C2CNCCO2)c1
InChIInChI=1S/C16H17BrN2O.C9H12N2O.C7H6Br2.CH4/c17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14;1-2-8(6-10-3-1)9-7-11-4-5-12-9;8-5-6-1-3-7(9)4-2-6;/h1-7,10,16H,8-9,11-12H2;1-3,6,9,11H,4-5,7H2;1-4H,5H2;1H4
InChIKeyGLFWXUCFWRXAGF-UHFFFAOYSA-N
MW763.41 g/mol
LogP8.14
Rot. Bonds5

About 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine

1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine (PubChem CID 158290024) has the molecular formula C33H39Br3N4O2 and a molecular weight of 763.41 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine.

Molecular Properties

Compound Name1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine
PubChem CID158290024
Molecular FormulaC33H39Br3N4O2
Molecular Weight763.41 g/mol
Exact Mass760.06
IUPAC Name1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine
SMILESBrCc1ccc(Br)cc1.Brc1ccc(CN2CCOC(c3cccnc3)C2)cc1.C.c1cncc(C2CNCCO2)c1
InChIInChI=1S/C16H17BrN2O.C9H12N2O.C7H6Br2.CH4/c17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14;1-2-8(6-10-3-1)9-7-11-4-5-12-9;8-5-6-1-3-7(9)4-2-6;/h1-7,10,16H,8-9,11-12H2;1-3,6,9,11H,4-5,7H2;1-4H,5H2;1H4
InChIKeyGLFWXUCFWRXAGF-UHFFFAOYSA-N
XLogP8.14
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.41
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine?
The IUPAC name of 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine (CID 158290024) is 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine.
What is the SMILES notation for 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine?
The canonical SMILES for 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine is BrCc1ccc(Br)cc1.Brc1ccc(CN2CCOC(c3cccnc3)C2)cc1.C.c1cncc(C2CNCCO2)c1.
What is the InChIKey of 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine?
The InChIKey is GLFWXUCFWRXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O.C9H12N2O.C7H6Br2.CH4/c17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14;1-2-8(6-10-3-1)9-7-11-4-5-12-9;8-5-6-1-3-7(9)4-2-6;/h1-7,10,16H,8-9,11-12H2;1-3,6,9,11H,4-5,7H2;1-4H,5H2;1H4.
What are the key properties of 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine?
1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine has a molecular weight of 763.41 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine is sourced from PubChem (CID 158290024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).