4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline

C57H84N2 — CID 22920607

IUPAC4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline
SMILESCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(CCCCC)CC2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C57H84N2/c1-6-9-12-14-16-18-21-24-55(53-36-34-51(58)42-44(53)4)47-26-30-49(31-27-47)57(40-38-46(39-41-57)23-20-11-8-3)50-32-28-48(29-33-50)56(25-22-19-17-15-13-10-7-2)54-37-35-52(59)43-45(54)5/h26-37,42-43,46,55-56H,6-25,38-41,58-59H2,1-5H3
InChIKeyIYZHNROKGORVIE-UHFFFAOYSA-N
MW797.31 g/mol
LogP17.07
Rot. Bonds26

About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline (PubChem CID 22920607) has the molecular formula C57H84N2 and a molecular weight of 797.31 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline
PubChem CID22920607
Molecular FormulaC57H84N2
Molecular Weight797.31 g/mol
Exact Mass796.66
IUPAC Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline
SMILESCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(CCCCC)CC2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C57H84N2/c1-6-9-12-14-16-18-21-24-55(53-36-34-51(58)42-44(53)4)47-26-30-49(31-27-47)57(40-38-46(39-41-57)23-20-11-8-3)50-32-28-48(29-33-50)56(25-22-19-17-15-13-10-7-2)54-37-35-52(59)43-45(54)5/h26-37,42-43,46,55-56H,6-25,38-41,58-59H2,1-5H3
InChIKeyIYZHNROKGORVIE-UHFFFAOYSA-N
XLogP17.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.31
LogP ≤ 517.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-nonylcyclohexyl]phenyl]nonyl]-3-methylaniline
CID 22920998
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)nonyl]phenyl]-4-undecylcyclohexyl]phenyl]nonyl]-3-methylaniline
CID 22919849
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920950
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline
CID 22369933
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
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
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)hexyl]phenyl]-4-methylcyclohexyl]phenyl]hexyl]-3-methylaniline
CID 22919893
4-[1-[4-[1-[4-[1-(4-aminophenyl)hexyl]phenyl]-4-decylcyclohexyl]phenyl]hexyl]aniline
CID 22920527
4-[1-[4-[1-[4-[1-(4-aminophenyl)heptyl]phenyl]-4-hexylcyclohexyl]phenyl]heptyl]aniline
CID 18976734
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
CID 22920819
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline
CID 22919074

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline (CID 22920607) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline is CCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(CCCCC)CC2)cc1)c1ccc(N)cc1C.
What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline?
The InChIKey is IYZHNROKGORVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84N2/c1-6-9-12-14-16-18-21-24-55(53-36-34-51(58)42-44(53)4)47-26-30-49(31-27-47)57(40-38-46(39-41-57)23-20-11-8-3)50-32-28-48(29-33-50)56(25-22-19-17-15-13-10-7-2)54-37-35-52(59)43-45(54)5/h26-37,42-43,46,55-56H,6-25,38-41,58-59H2,1-5H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline?
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline has a molecular weight of 797.31 g/mol, XLogP of 17.07, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline is sourced from PubChem (CID 22920607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).