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

C46H54N2O2 — CID 19927143

IUPAC4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
SMILESCCCCCCc1cccc(C2CCC(c3ccc(Oc4ccc(N)cc4C)c(C)c3)(c3ccc(Oc4ccc(N)cc4C)c(C)c3)CC2)c1
InChIInChI=1S/C46H54N2O2/c1-6-7-8-9-11-35-12-10-13-37(30-35)36-22-24-46(25-23-36,38-14-18-42(31(2)26-38)49-44-20-16-40(47)28-33(44)4)39-15-19-43(32(3)27-39)50-45-21-17-41(48)29-34(45)5/h10,12-21,26-30,36H,6-9,11,22-25,47-48H2,1-5H3
InChIKeyXNCIBRZWNXVTOW-UHFFFAOYSA-N
MW666.95 g/mol
LogP12.44
Rot. Bonds12

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

4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline (PubChem CID 19927143) has the molecular formula C46H54N2O2 and a molecular weight of 666.95 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
PubChem CID19927143
Molecular FormulaC46H54N2O2
Molecular Weight666.95 g/mol
Exact Mass666.42
IUPAC Name4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
SMILESCCCCCCc1cccc(C2CCC(c3ccc(Oc4ccc(N)cc4C)c(C)c3)(c3ccc(Oc4ccc(N)cc4C)c(C)c3)CC2)c1
InChIInChI=1S/C46H54N2O2/c1-6-7-8-9-11-35-12-10-13-37(30-35)36-22-24-46(25-23-36,38-14-18-42(31(2)26-38)49-44-20-16-40(47)28-33(44)4)39-15-19-43(32(3)27-39)50-45-21-17-41(48)29-34(45)5/h10,12-21,26-30,36H,6-9,11,22-25,47-48H2,1-5H3
InChIKeyXNCIBRZWNXVTOW-UHFFFAOYSA-N
XLogP12.44
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 512.44
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'}

Analyze 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-octylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 19927148
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
4-[4-[1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-4-(4-octylphenyl)cyclohexyl]-2-(trifluoromethyl)phenoxy]aniline
CID 19927208
3-docosylaniline
CID 139654071
4-(3-butylphenyl)cyclohexan-1-amine
CID 54377975
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970
4-[[1-heptyl-4-(3-methylphenyl)cyclohexyl]methyl]aniline
CID 22420570
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920687
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline
CID 22920763
3-pentylaniline
CID 19911390
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
CID 159333075
2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
CID 70527987

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
The IUPAC name of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline (CID 19927143) is 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline.
What is the SMILES notation for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
The canonical SMILES for 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline is CCCCCCc1cccc(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-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
The InChIKey is XNCIBRZWNXVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O2/c1-6-7-8-9-11-35-12-10-13-37(30-35)36-22-24-46(25-23-36,38-14-18-42(31(2)26-38)49-44-20-16-40(47)28-33(44)4)39-15-19-43(32(3)27-39)50-45-21-17-41(48)29-34(45)5/h10,12-21,26-30,36H,6-9,11,22-25,47-48H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline?
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-(3-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline has a molecular weight of 666.95 g/mol, XLogP of 12.44, 12 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-hexylphenyl)cyclohexyl]-2-methylphenoxy]-3-methylaniline is sourced from PubChem (CID 19927143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).