4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline

C21H21N3O — CID 129086495

IUPAC4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline
SMILESCCCc1ccc(Oc2ccc(/N=N/c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-2-3-16-4-12-20(13-5-16)25-21-14-10-19(11-15-21)24-23-18-8-6-17(22)7-9-18/h4-15H,2-3,22H2,1H3/b24-23+
InChIKeyHLJWNDBPTDXSFI-WCWDXBQESA-N
MW331.42 g/mol
LogP6.43
Rot. Bonds6

About 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline

4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline (PubChem CID 129086495) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline.

Molecular Properties

Compound Name4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline
PubChem CID129086495
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline
SMILESCCCc1ccc(Oc2ccc(/N=N/c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-2-3-16-4-12-20(13-5-16)25-21-14-10-19(11-15-21)24-23-18-8-6-17(22)7-9-18/h4-15H,2-3,22H2,1H3/b24-23+
InChIKeyHLJWNDBPTDXSFI-WCWDXBQESA-N
XLogP6.43
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[[4-[2-(4-aminophenyl)ethyl]phenyl]diazenyl]phenyl]ethyl]aniline
CID 134597339
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
3-methoxy-5-(4-propylphenoxy)aniline
CID 80749252
4-[3-[4-[[4-[3-(4-aminophenoxy)phenoxy]phenyl]diazenyl]phenoxy]phenoxy]aniline
CID 23389994
4-(4-aminophenoxy)aniline
CID 161415647
4-[4-(3-phenylpropyl)phenoxy]aniline
CID 123730632
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
4-(4-propylphenoxy)benzonitrile
CID 20986267
2-ethoxy-4-(4-propylphenoxy)aniline
CID 63675228

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline?
The IUPAC name of 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline (CID 129086495) is 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline.
What is the SMILES notation for 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline?
The canonical SMILES for 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline is CCCc1ccc(Oc2ccc(/N=N/c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline?
The InChIKey is HLJWNDBPTDXSFI-WCWDXBQESA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-3-16-4-12-20(13-5-16)25-21-14-10-19(11-15-21)24-23-18-8-6-17(22)7-9-18/h4-15H,2-3,22H2,1H3/b24-23+.
What are the key properties of 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline?
4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline has a molecular weight of 331.42 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline is sourced from PubChem (CID 129086495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).