2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine

C23H26BrCl2N3O — CID 67527899

IUPAC2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CNCCBr
InChIInChI=1S/C23H26BrCl2N3O/c1-15(2)19-13-28-29(23-20(25)5-4-6-21(23)26)22(19)14-30-18-8-7-17(16(3)11-18)12-27-10-9-24/h4-8,11,13,15,27H,9-10,12,14H2,1-3H3
InChIKeyHRTVUTDXGHNKSO-UHFFFAOYSA-N
MW511.29 g/mol
LogP6.67
Rot. Bonds9

About 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine

2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine (PubChem CID 67527899) has the molecular formula C23H26BrCl2N3O and a molecular weight of 511.29 g/mol. Its IUPAC name is 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine
PubChem CID67527899
Molecular FormulaC23H26BrCl2N3O
Molecular Weight511.29 g/mol
Exact Mass509.06
IUPAC Name2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CNCCBr
InChIInChI=1S/C23H26BrCl2N3O/c1-15(2)19-13-28-29(23-20(25)5-4-6-21(23)26)22(19)14-30-18-8-7-17(16(3)11-18)12-27-10-9-24/h4-8,11,13,15,27H,9-10,12,14H2,1-3H3
InChIKeyHRTVUTDXGHNKSO-UHFFFAOYSA-N
XLogP6.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline
CID 162584742
(2-Bromo-ethyl)-{4-[2-(2,6-dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-methyl-amine
CID 57443269
1-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-ethanone
CID 57443270
2-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-propan-1-ol
CID 57443271
(E)-3-[4-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid
CID 57931278
2-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanol
CID 67527775
5-(4-Bromo-3-methyl-phenoxymethyl)-1-(2,6-dichloro-phenyl)-4-isopropyl-1H-pyrazole
CID 67527777
(E)-3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid
CID 67527866
3-[3-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid
CID 67527868
4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenylamine
CID 67527879
4-[[[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 67527896
3-Bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine
CID 67527898

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine?
The IUPAC name of 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine (CID 67527899) is 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine?
The canonical SMILES for 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CNCCBr.
What is the InChIKey of 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine?
The InChIKey is HRTVUTDXGHNKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl2N3O/c1-15(2)19-13-28-29(23-20(25)5-4-6-21(23)26)22(19)14-30-18-8-7-17(16(3)11-18)12-27-10-9-24/h4-8,11,13,15,27H,9-10,12,14H2,1-3H3.
What are the key properties of 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine?
2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine has a molecular weight of 511.29 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 67527899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).