4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine

C28H37N3O2 — CID 145438790

IUPAC4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine
SMILESCCC(C)(CCOC(C)(C)C)Oc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C28H37N3O2/c1-6-28(5,19-20-32-27(2,3)4)33-26-17-15-25(16-18-26)31(23-11-7-21(29)8-12-23)24-13-9-22(30)10-14-24/h7-18H,6,19-20,29-30H2,1-5H3
InChIKeyRXRNTIPPVSPSRK-UHFFFAOYSA-N
MW447.62 g/mol
LogP7.07
Rot. Bonds9

About 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine

4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine (PubChem CID 145438790) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine
PubChem CID145438790
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine
SMILESCCC(C)(CCOC(C)(C)C)Oc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C28H37N3O2/c1-6-28(5,19-20-32-27(2,3)4)33-26-17-15-25(16-18-26)31(23-11-7-21(29)8-12-23)24-13-9-22(30)10-14-24/h7-18H,6,19-20,29-30H2,1-5H3
InChIKeyRXRNTIPPVSPSRK-UHFFFAOYSA-N
XLogP7.07
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyaniline
CID 126498667
4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine;ethane
CID 145450258
4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
CID 163509117
4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
CID 89202314
4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)
CID 142830870
4-[2-[methyl(2-methylbutan-2-yl)amino]ethoxy]aniline
CID 63983501
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]aniline
CID 112587191
1-(4-aminophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-2-ol
CID 115941805
[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71010269
2-methyl-2-(4-phenoxyphenoxy)butan-1-amine
CID 62354841
benzene-1,4-diamine;4-N,4-N-diphenylbenzene-1,4-diamine
CID 67959062

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine (CID 145438790) is 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine is CCC(C)(CCOC(C)(C)C)Oc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine?
The InChIKey is RXRNTIPPVSPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-6-28(5,19-20-32-27(2,3)4)33-26-17-15-25(16-18-26)31(23-11-7-21(29)8-12-23)24-13-9-22(30)10-14-24/h7-18H,6,19-20,29-30H2,1-5H3.
What are the key properties of 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine?
4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine has a molecular weight of 447.62 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminophenyl)-4-N-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyphenyl]benzene-1,4-diamine is sourced from PubChem (CID 145438790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).