N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline

C17H15Br2NO2 — CID 126118933

IUPACN-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
SMILESC#CCOc1c(Br)cc(CNc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C17H15Br2NO2/c1-3-8-22-17-15(18)9-12(10-16(17)19)11-20-13-4-6-14(21-2)7-5-13/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyFEPFVIZHZKLEBZ-UHFFFAOYSA-N
MW425.12 g/mol
LogP4.84
Rot. Bonds6

About N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline

N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline (PubChem CID 126118933) has the molecular formula C17H15Br2NO2 and a molecular weight of 425.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
PubChem CID126118933
Molecular FormulaC17H15Br2NO2
Molecular Weight425.12 g/mol
Exact Mass422.95
IUPAC NameN-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
SMILESC#CCOc1c(Br)cc(CNc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C17H15Br2NO2/c1-3-8-22-17-15(18)9-12(10-16(17)19)11-20-13-4-6-14(21-2)7-5-13/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyFEPFVIZHZKLEBZ-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126128569
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126116346
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897
N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline
CID 126126542
2,6-dichloro-4-[(4-methoxyanilino)methyl]phenol
CID 126119272
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126121041
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
(3,5-dibromo-4-prop-2-ynoxyphenyl)methanol
CID 107738820

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline (CID 126118933) is N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline is C#CCOc1c(Br)cc(CNc2ccc(OC)cc2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
The InChIKey is FEPFVIZHZKLEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO2/c1-3-8-22-17-15(18)9-12(10-16(17)19)11-20-13-4-6-14(21-2)7-5-13/h1,4-7,9-10,20H,8,11H2,2H3.
What are the key properties of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline has a molecular weight of 425.12 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 126118933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).