3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline

C40H44N2O2 — CID 22402603

IUPAC3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline
SMILESCc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(Oc4cccc(N)c4)c(C)c3)cc2)cc(C)c1Oc1cccc(N)c1
InChIInChI=1S/C40H44N2O2/c1-25-19-31(20-26(2)37(25)43-35-13-9-11-33(41)23-35)39(5,6)29-15-17-30(18-16-29)40(7,8)32-21-27(3)38(28(4)22-32)44-36-14-10-12-34(42)24-36/h9-24H,41-42H2,1-8H3
InChIKeyNYVGGAKLPRKULZ-UHFFFAOYSA-N
MW584.80 g/mol
LogP10.32
Rot. Bonds8

About 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline

3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline (PubChem CID 22402603) has the molecular formula C40H44N2O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline
PubChem CID22402603
Molecular FormulaC40H44N2O2
Molecular Weight584.80 g/mol
Exact Mass584.34
IUPAC Name3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline
SMILESCc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(Oc4cccc(N)c4)c(C)c3)cc2)cc(C)c1Oc1cccc(N)c1
InChIInChI=1S/C40H44N2O2/c1-25-19-31(20-26(2)37(25)43-35-13-9-11-33(41)23-35)39(5,6)29-15-17-30(18-16-29)40(7,8)32-21-27(3)38(28(4)22-32)44-36-14-10-12-34(42)24-36/h9-24H,41-42H2,1-8H3
InChIKeyNYVGGAKLPRKULZ-UHFFFAOYSA-N
XLogP10.32
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 510.32
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-[4-(3-aminophenoxy)-3,5-dimethylphenyl]phenoxy]aniline
CID 18517163
3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline
CID 57125652
4-(3-aminophenoxy)-3,5-dimethylbenzamide
CID 80751978
3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
CID 139685602
4-[4-[2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]phenol
CID 58792408
3-(2,6-dimethoxyphenoxy)aniline
CID 57089933
3-[2-[2-[2-(3-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 22483776
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
CID 143534956
3-[(2-methylpropan-2-yl)oxy]aniline
CID 19389149
3-[2,2-dimethyl-3-(3-methylphenoxy)propoxy]aniline;2,6-dimethyl-4-[2-[4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenyl]propan-2-yl]aniline;4-[4-(4-methylphenoxy)phenoxy]aniline;3-[4-[2-[4-(3-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline;3-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline;4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]aniline
CID 159353900
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline (CID 22402603) is 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline is Cc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(Oc4cccc(N)c4)c(C)c3)cc2)cc(C)c1Oc1cccc(N)c1.
What is the InChIKey of 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline?
The InChIKey is NYVGGAKLPRKULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O2/c1-25-19-31(20-26(2)37(25)43-35-13-9-11-33(41)23-35)39(5,6)29-15-17-30(18-16-29)40(7,8)32-21-27(3)38(28(4)22-32)44-36-14-10-12-34(42)24-36/h9-24H,41-42H2,1-8H3.
What are the key properties of 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline?
3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline has a molecular weight of 584.80 g/mol, XLogP of 10.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 22402603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).