4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile

C17H18BrN3O — CID 169386228

IUPAC4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1CNNc1ccccc1
InChIInChI=1S/C17H18BrN3O/c18-15-8-9-17(22-11-5-4-10-19)14(12-15)13-20-21-16-6-2-1-3-7-16/h1-3,6-9,12,20-21H,4-5,11,13H2
InChIKeyMOYRZNMFBRXTEX-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile

4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile (PubChem CID 169386228) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
PubChem CID169386228
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1CNNc1ccccc1
InChIInChI=1S/C17H18BrN3O/c18-15-8-9-17(22-11-5-4-10-19)14(12-15)13-20-21-16-6-2-1-3-7-16/h1-3,6-9,12,20-21H,4-5,11,13H2
InChIKeyMOYRZNMFBRXTEX-UHFFFAOYSA-N
XLogP4.25
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
CID 169385065
4-[4-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
CID 169386261
1-[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169386012
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
1-[(5-methyl-2-pentoxyphenyl)methyl]-2-phenylhydrazine
CID 169384807
1-[(5-chloro-2-propoxyphenyl)methyl]-2-phenylhydrazine
CID 169384738
1-[[2-[(3-bromophenyl)methoxy]-5-chlorophenyl]methyl]-2-phenylhydrazine
CID 169386020
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
1-phenyl-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methyl]hydrazine
CID 169386670
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile (CID 169386228) is 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile is N#CCCCOc1ccc(Br)cc1CNNc1ccccc1.
What is the InChIKey of 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile?
The InChIKey is MOYRZNMFBRXTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-15-8-9-17(22-11-5-4-10-19)14(12-15)13-20-21-16-6-2-1-3-7-16/h1-3,6-9,12,20-21H,4-5,11,13H2.
What are the key properties of 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile?
4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile has a molecular weight of 360.26 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 169386228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).