3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane

C18H26BrN3O2 — CID 144838544

IUPAC3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane
SMILESC.CCc1ccccc1COc1c(Br)cccc1NC.NNC=O
InChIInChI=1S/C16H18BrNO.CH4N2O.CH4/c1-3-12-7-4-5-8-13(12)11-19-16-14(17)9-6-10-15(16)18-2;2-3-1-4;/h4-10,18H,3,11H2,1-2H3;1H,2H2,(H,3,4);1H4
InChIKeyBXTWGCKNXOTYCB-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.87
Rot. Bonds6

About 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane

3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane (PubChem CID 144838544) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane.

Molecular Properties

Compound Name3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane
PubChem CID144838544
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC Name3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane
SMILESC.CCc1ccccc1COc1c(Br)cccc1NC.NNC=O
InChIInChI=1S/C16H18BrNO.CH4N2O.CH4/c1-3-12-7-4-5-8-13(12)11-19-16-14(17)9-6-10-15(16)18-2;2-3-1-4;/h4-10,18H,3,11H2,1-2H3;1H,2H2,(H,3,4);1H4
InChIKeyBXTWGCKNXOTYCB-UHFFFAOYSA-N
XLogP3.87
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2,6-dibromophenoxy)methyl]phenyl]acetohydrazide
CID 115465209
3-bromo-2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
CID 144784046
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
3-bromo-N-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]aniline;ethane;formohydrazide
CID 144784532
2-[(2-bromophenyl)methyl]-N-methylaniline
CID 67799221
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
ethane;5-ethyl-N-methylnaphthalen-1-amine
CID 143402697
2-[(2-ethyl-5-methylphenoxy)methyl]-N-methylaniline;propanal
CID 144932555
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
2-[(6-ethyl-2-pyridinyl)oxymethyl]-N,3-dimethylaniline;formohydrazide
CID 144784105
1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea
CID 144837936
3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline;formohydrazide
CID 144838366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane?
The IUPAC name of 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane (CID 144838544) is 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane.
What is the SMILES notation for 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane?
The canonical SMILES for 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane is C.CCc1ccccc1COc1c(Br)cccc1NC.NNC=O.
What is the InChIKey of 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane?
The InChIKey is BXTWGCKNXOTYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO.CH4N2O.CH4/c1-3-12-7-4-5-8-13(12)11-19-16-14(17)9-6-10-15(16)18-2;2-3-1-4;/h4-10,18H,3,11H2,1-2H3;1H,2H2,(H,3,4);1H4.
What are the key properties of 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane?
3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane has a molecular weight of 396.33 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-ethylphenyl)methoxy]-N-methylaniline;formohydrazide;methane is sourced from PubChem (CID 144838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).