3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline

C15H17BrNO2P — CID 11861782

IUPAC3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
SMILESCCc1ccc(O[P@@](C)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C15H17BrNO2P/c1-3-12-7-9-15(10-8-12)19-20(2,18)17-14-6-4-5-13(16)11-14/h4-11H,3H2,1-2H3,(H,17,18)/t20-/m1/s1
InChIKeyMVAKRMPSOSCSTR-HXUWFJFHSA-N
MW354.18 g/mol
LogP5.33
Rot. Bonds5

About 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline

3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline (PubChem CID 11861782) has the molecular formula C15H17BrNO2P and a molecular weight of 354.18 g/mol. Its IUPAC name is 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
PubChem CID11861782
Molecular FormulaC15H17BrNO2P
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
SMILESCCc1ccc(O[P@@](C)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C15H17BrNO2P/c1-3-12-7-9-15(10-8-12)19-20(2,18)17-14-6-4-5-13(16)11-14/h4-11H,3H2,1-2H3,(H,17,18)/t20-/m1/s1
InChIKeyMVAKRMPSOSCSTR-HXUWFJFHSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
CID 11861683
4-ethyl-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11860169
N-[(4-ethylphenoxy)-methylphosphoryl]pyridin-3-amine
CID 25316246
2,5-dichloro-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11860108
N'-(3-bromophenyl)-N-(4-ethylphenyl)oxamide
CID 108522318
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 24643347
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
N-(3-bromophenyl)-6-ethylquinolin-4-amine
CID 53264754
2-(3-bromophenoxy)-N-(3-ethylphenyl)acetamide
CID 7935227
4-N-(3-bromophenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544393

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
The IUPAC name of 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline (CID 11861782) is 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline.
What is the SMILES notation for 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
The canonical SMILES for 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline is CCc1ccc(O[P@@](C)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
The InChIKey is MVAKRMPSOSCSTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C15H17BrNO2P/c1-3-12-7-9-15(10-8-12)19-20(2,18)17-14-6-4-5-13(16)11-14/h4-11H,3H2,1-2H3,(H,17,18)/t20-/m1/s1.
What are the key properties of 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline?
3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline has a molecular weight of 354.18 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline is sourced from PubChem (CID 11861782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).