4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline

C48H58N2O2 — CID 19927148

IUPAC4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
SMILESCCCCCCCCc1cccc(C2CCC(c3ccc(Oc4ccc(N)cc4C)c(C)c3)(c3ccc(Oc4ccc(N)cc4C)c(C)c3)CC2)c1
InChIInChI=1S/C48H58N2O2/c1-6-7-8-9-10-11-13-37-14-12-15-39(32-37)38-24-26-48(27-25-38,40-16-20-44(33(2)28-40)51-46-22-18-42(49)30-35(46)4)41-17-21-45(34(3)29-41)52-47-23-19-43(50)31-36(47)5/h12,14-23,28-32,38H,6-11,13,24-27,49-50H2,1-5H3
InChIKeyXSEYFNIWJPWICE-UHFFFAOYSA-N
MW695.00 g/mol
LogP13.22
Rot. Bonds14

About 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline

4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline (PubChem CID 19927148) has the molecular formula C48H58N2O2 and a molecular weight of 695.00 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
PubChem CID19927148
Molecular FormulaC48H58N2O2
Molecular Weight695.00 g/mol
Exact Mass694.45
IUPAC Name4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
SMILESCCCCCCCCc1cccc(C2CCC(c3ccc(Oc4ccc(N)cc4C)c(C)c3)(c3ccc(Oc4ccc(N)cc4C)c(C)c3)CC2)c1
InChIInChI=1S/C48H58N2O2/c1-6-7-8-9-10-11-13-37-14-12-15-39(32-37)38-24-26-48(27-25-38,40-16-20-44(33(2)28-40)51-46-22-18-42(49)30-35(46)4)41-17-21-45(34(3)29-41)52-47-23-19-43(50)31-36(47)5/h12,14-23,28-32,38H,6-11,13,24-27,49-50H2,1-5H3
InChIKeyXSEYFNIWJPWICE-UHFFFAOYSA-N
XLogP13.22
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline
CID 83119
Benzenamine, 4,4'-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis-
CID 94652
4-(4-Tert-butylphenoxy)aniline
CID 82498
4-[4-(2-Methylbutan-2-yl)phenoxy]aniline
CID 2312594
4,4'-(1,1'-Biphenyl-4,4'-diyldioxy)dianiline
CID 632695
4,4'-[[1,1'-Biphenyl]-2,2'-diylbis(oxy)]dianiline
CID 1107279
4,4'-((1,1'-Biphenyl)-2,5-diylbis(oxy))bis(benzenamine)
CID 125103
N,N'-[(diphenylmethanediyl)bis(benzene-4,1-diyloxybenzene-4,1-diyl)]diacetamide
CID 3092398
2,2-Bis[4-(4-aminophenoxy)phenyl]adamantane
CID 399966
4-(4-Cyclohexylphenoxy)aniline
CID 116794
4,4'-[[1,1'-Biphenyl]-4,4'-diylbis(oxy)]bis[3-(trifluoromethyl)aniline]
CID 19805072
6-(4-Aminophenoxy)-[1,1'-biphenyl]-3-amine
CID 52915458

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
The IUPAC name of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline (CID 19927148) is 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline.
What is the SMILES notation for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
The canonical SMILES for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline is CCCCCCCCc1cccc(C2CCC(c3ccc(Oc4ccc(N)cc4C)c(C)c3)(c3ccc(Oc4ccc(N)cc4C)c(C)c3)CC2)c1.
What is the InChIKey of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
The InChIKey is XSEYFNIWJPWICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O2/c1-6-7-8-9-10-11-13-37-14-12-15-39(32-37)38-24-26-48(27-25-38,40-16-20-44(33(2)28-40)51-46-22-18-42(49)30-35(46)4)41-17-21-45(34(3)29-41)52-47-23-19-43(50)31-36(47)5/h12,14-23,28-32,38H,6-11,13,24-27,49-50H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline has a molecular weight of 695.00 g/mol, XLogP of 13.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline is sourced from PubChem (CID 19927148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).