4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile

C18H21N3O — CID 117097540

IUPAC4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(NCCCCN)cc2)cc1
InChIInChI=1S/C18H21N3O/c19-11-1-2-12-21-17-7-9-18(10-8-17)22-14-16-5-3-15(13-20)4-6-16/h3-10,21H,1-2,11-12,14,19H2
InChIKeyAWLTUOYFNXHRSV-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.29
Rot. Bonds8

About 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile

4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile (PubChem CID 117097540) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile
PubChem CID117097540
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(NCCCCN)cc2)cc1
InChIInChI=1S/C18H21N3O/c19-11-1-2-12-21-17-7-9-18(10-8-17)22-14-16-5-3-15(13-20)4-6-16/h3-10,21H,1-2,11-12,14,19H2
InChIKeyAWLTUOYFNXHRSV-UHFFFAOYSA-N
XLogP3.29
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
N'-[4-[(2-chlorophenyl)methoxy]phenyl]butane-1,4-diamine
CID 117097524
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
[4-(4-aminobutylamino)phenyl]methanol
CID 83962271
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-(decylamino)benzonitrile
CID 23349332
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965
3-(4-aminobutylamino)benzonitrile
CID 94253346
4-(3-cyanopropylamino)benzonitrile
CID 28582716
N'-[4-(2-methylprop-2-enoxy)phenyl]butane-1,4-diamine
CID 117097538

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile (CID 117097540) is 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(NCCCCN)cc2)cc1.
What is the InChIKey of 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile?
The InChIKey is AWLTUOYFNXHRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-11-1-2-12-21-17-7-9-18(10-8-17)22-14-16-5-3-15(13-20)4-6-16/h3-10,21H,1-2,11-12,14,19H2.
What are the key properties of 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile?
4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-aminobutylamino)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 117097540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).