4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline

C31H34N2O2 — CID 56978191

IUPAC4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline
SMILESCCCC(CCC)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C31H34N2O2/c1-3-21-31(22-4-2,23-5-13-27(14-6-23)34-29-17-9-25(32)10-18-29)24-7-15-28(16-8-24)35-30-19-11-26(33)12-20-30/h5-20H,3-4,21-22,32-33H2,1-2H3
InChIKeyMMMQORMBRXSBLW-UHFFFAOYSA-N
MW466.63 g/mol
LogP8.32
Rot. Bonds10

About 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline

4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline (PubChem CID 56978191) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline
PubChem CID56978191
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline
SMILESCCCC(CCC)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C31H34N2O2/c1-3-21-31(22-4-2,23-5-13-27(14-6-23)34-29-17-9-25(32)10-18-29)24-7-15-28(16-8-24)35-30-19-11-26(33)12-20-30/h5-20H,3-4,21-22,32-33H2,1-2H3
InChIKeyMMMQORMBRXSBLW-UHFFFAOYSA-N
XLogP8.32
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[4-(4-aminophenoxy)phenyl]-1-fluorononan-5-yl]phenoxy]aniline
CID 57315593
4-[4-[3-[4-(4-aminophenoxy)phenyl]decan-3-yl]phenoxy]aniline
CID 19913250
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[1-[4-(4-aminophenoxy)phenyl]-1-cyclohexylbutyl]phenoxy]aniline
CID 70291666
4-(4-aminophenoxy)aniline
CID 161415647
3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
CID 54340762
4-[4-[1,1,1-tris[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 172849484
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
4-(4-pentan-2-ylphenoxy)aniline
CID 19386569
4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
CID 21396596
4-[1-[4-(4-aminophenoxy)phenyl]ethyl]aniline
CID 70667408
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline?
The IUPAC name of 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline (CID 56978191) is 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline?
The canonical SMILES for 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline is CCCC(CCC)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline?
The InChIKey is MMMQORMBRXSBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-3-21-31(22-4-2,23-5-13-27(14-6-23)34-29-17-9-25(32)10-18-29)24-7-15-28(16-8-24)35-30-19-11-26(33)12-20-30/h5-20H,3-4,21-22,32-33H2,1-2H3.
What are the key properties of 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline?
4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline has a molecular weight of 466.63 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline is sourced from PubChem (CID 56978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).