3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline

C38H40N2O2 — CID 139685602

IUPAC3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
SMILESCc1ccc(N)cc1Oc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(Oc4cc(N)ccc4C)cc3)c2)cc1
InChIInChI=1S/C38H40N2O2/c1-25-10-16-31(39)23-35(25)41-33-18-12-27(13-19-33)37(3,4)29-8-7-9-30(22-29)38(5,6)28-14-20-34(21-15-28)42-36-24-32(40)17-11-26(36)2/h7-24H,39-40H2,1-6H3
InChIKeyCEWXCLIEMWJIOJ-UHFFFAOYSA-N
MW556.75 g/mol
LogP9.70
Rot. Bonds8

About 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline

3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline (PubChem CID 139685602) has the molecular formula C38H40N2O2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline.

Molecular Properties

Compound Name3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
PubChem CID139685602
Molecular FormulaC38H40N2O2
Molecular Weight556.75 g/mol
Exact Mass556.31
IUPAC Name3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
SMILESCc1ccc(N)cc1Oc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(Oc4cc(N)ccc4C)cc3)c2)cc1
InChIInChI=1S/C38H40N2O2/c1-25-10-16-31(39)23-35(25)41-33-18-12-27(13-19-33)37(3,4)29-8-7-9-30(22-29)38(5,6)28-14-20-34(21-15-28)42-36-24-32(40)17-11-26(36)2/h7-24H,39-40H2,1-6H3
InChIKeyCEWXCLIEMWJIOJ-UHFFFAOYSA-N
XLogP9.70
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenoxy)-4-methylaniline
CID 102167590
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]propan-2-yl]-2-chlorophenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]aniline
CID 160545682
4-methyl-3-(4-propan-2-ylphenoxy)aniline
CID 155433623
3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline
CID 22402603
4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
CID 22908520
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375
4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
CID 19020891
4-[3-(2,4-diaminophenoxy)-4-methylphenoxy]benzene-1,3-diamine
CID 141165190
[3-(4-tert-butylphenoxy)-4-methylphenyl]methanamine
CID 105406659

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline?
The IUPAC name of 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline (CID 139685602) is 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline.
What is the SMILES notation for 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline?
The canonical SMILES for 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline is Cc1ccc(N)cc1Oc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(Oc4cc(N)ccc4C)cc3)c2)cc1.
What is the InChIKey of 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline?
The InChIKey is CEWXCLIEMWJIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O2/c1-25-10-16-31(39)23-35(25)41-33-18-12-27(13-19-33)37(3,4)29-8-7-9-30(22-29)38(5,6)28-14-20-34(21-15-28)42-36-24-32(40)17-11-26(36)2/h7-24H,39-40H2,1-6H3.
What are the key properties of 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline?
3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline has a molecular weight of 556.75 g/mol, XLogP of 9.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline is sourced from PubChem (CID 139685602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).