2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide

C16H14BrN3O2 — CID 133463538

IUPAC2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide
SMILESN#Cc1cc(Br)ccc1NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C16H14BrN3O2/c17-13-4-5-15(12(7-13)8-18)20-9-11-2-1-3-14(6-11)22-10-16(19)21/h1-7,20H,9-10H2,(H2,19,21)
InChIKeyLKNWJUCDCVLLBW-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.80
Rot. Bonds6

About 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide

2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide (PubChem CID 133463538) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide
PubChem CID133463538
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide
SMILESN#Cc1cc(Br)ccc1NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C16H14BrN3O2/c17-13-4-5-15(12(7-13)8-18)20-9-11-2-1-3-14(6-11)22-10-16(19)21/h1-7,20H,9-10H2,(H2,19,21)
InChIKeyLKNWJUCDCVLLBW-UHFFFAOYSA-N
XLogP2.80
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
2-(3-aminophenoxy)-N-(5-bromo-2-cyanophenyl)acetamide
CID 107796931
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-(4-bromo-2-cyanoanilino)oxyacetic acid
CID 114890291
2-[4-[(2,5-dibromoanilino)methyl]phenoxy]acetamide
CID 43736688
3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
CID 133316872
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
CID 82707727

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide (CID 133463538) is 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide is N#Cc1cc(Br)ccc1NCc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide?
The InChIKey is LKNWJUCDCVLLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-13-4-5-15(12(7-13)8-18)20-9-11-2-1-3-14(6-11)22-10-16(19)21/h1-7,20H,9-10H2,(H2,19,21).
What are the key properties of 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide?
2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide has a molecular weight of 360.21 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide is sourced from PubChem (CID 133463538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).