N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline

C16H18BrNO2 — CID 65323910

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(OC)ccc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-3-20-14-6-4-13(5-7-14)18-11-12-10-15(19-2)8-9-16(12)17/h4-10,18H,3,11H2,1-2H3
InChIKeyCTHRTKCYTZOCPA-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.47
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline

N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline (PubChem CID 65323910) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
PubChem CID65323910
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(OC)ccc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c1-3-20-14-6-4-13(5-7-14)18-11-12-10-15(19-2)8-9-16(12)17/h4-10,18H,3,11H2,1-2H3
InChIKeyCTHRTKCYTZOCPA-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
CID 65324147
N-[(2-bromo-5-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 103827943
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chloro-3-fluoroaniline
CID 65324117
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
3-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-5-methylaniline
CID 107583118
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
CID 29041411
5-[(2-bromo-5-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 103096874
2-(2-bromo-5-methoxyphenyl)-1-(4-ethoxyphenyl)ethanamine
CID 115862312
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline (CID 65323910) is N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(OC)ccc2Br)cc1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline?
The InChIKey is CTHRTKCYTZOCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-20-14-6-4-13(5-7-14)18-11-12-10-15(19-2)8-9-16(12)17/h4-10,18H,3,11H2,1-2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline?
N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline has a molecular weight of 336.23 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 65323910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).