4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline

C40H36N2O4 — CID 59048775

IUPAC4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(NCOc3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C40H36N2O4/c1-40(2,29-8-16-35(17-9-29)45-37-20-12-31(41)13-21-37)30-10-18-36(19-11-30)46-38-22-14-32(15-23-38)42-28-43-33-24-26-39(27-25-33)44-34-6-4-3-5-7-34/h3-27,42H,28,41H2,1-2H3
InChIKeyDCUZHUHRZQCAPD-UHFFFAOYSA-N
MW608.74 g/mol
LogP10.42
Rot. Bonds12

About 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline

4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline (PubChem CID 59048775) has the molecular formula C40H36N2O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline
PubChem CID59048775
Molecular FormulaC40H36N2O4
Molecular Weight608.74 g/mol
Exact Mass608.27
IUPAC Name4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(NCOc3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C40H36N2O4/c1-40(2,29-8-16-35(17-9-29)45-37-20-12-31(41)13-21-37)30-10-18-36(19-11-30)46-38-22-14-32(15-23-38)42-28-43-33-24-26-39(27-25-33)44-34-6-4-3-5-7-34/h3-27,42H,28,41H2,1-2H3
InChIKeyDCUZHUHRZQCAPD-UHFFFAOYSA-N
XLogP10.42
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
4-phenoxyaniline
CID 158390066
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
N-(2,2-dimethylbutyl)-4-phenoxyaniline
CID 168720380
4-[1-(4-aminophenyl)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]aniline
CID 102043928
N'-(4-phenoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806748
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
4-[4-[4-[[4-[4-(4-aminophenyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]aniline
CID 176584730

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline?
The IUPAC name of 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline (CID 59048775) is 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline?
The canonical SMILES for 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline is CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(NCOc3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline?
The InChIKey is DCUZHUHRZQCAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4/c1-40(2,29-8-16-35(17-9-29)45-37-20-12-31(41)13-21-37)30-10-18-36(19-11-30)46-38-22-14-32(15-23-38)42-28-43-33-24-26-39(27-25-33)44-34-6-4-3-5-7-34/h3-27,42H,28,41H2,1-2H3.
What are the key properties of 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline?
4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline has a molecular weight of 608.74 g/mol, XLogP of 10.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[4-[(4-phenoxyphenoxy)methylamino]phenoxy]phenyl]propan-2-yl]phenoxy]aniline is sourced from PubChem (CID 59048775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).