4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline

C55H80N2 — CID 22920763

IUPAC4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline
SMILESCCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C55H80N2/c1-6-8-10-12-14-16-18-20-22-53(51-34-32-49(56)40-43(51)4)45-24-28-47(29-25-45)55(38-36-42(3)37-39-55)48-30-26-46(27-31-48)54(52-35-33-50(57)41-44(52)5)23-21-19-17-15-13-11-9-7-2/h24-35,40-42,53-54H,6-23,36-39,56-57H2,1-5H3
InChIKeyNLTCOJHNRLAKGC-UHFFFAOYSA-N
MW769.26 g/mol
LogP16.29
Rot. Bonds24

About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline (PubChem CID 22920763) has the molecular formula C55H80N2 and a molecular weight of 769.26 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline
PubChem CID22920763
Molecular FormulaC55H80N2
Molecular Weight769.26 g/mol
Exact Mass768.63
IUPAC Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline
SMILESCCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C55H80N2/c1-6-8-10-12-14-16-18-20-22-53(51-34-32-49(56)40-43(51)4)45-24-28-47(29-25-45)55(38-36-42(3)37-39-55)48-30-26-46(27-31-48)54(52-35-33-50(57)41-44(52)5)23-21-19-17-15-13-11-9-7-2/h24-35,40-42,53-54H,6-23,36-39,56-57H2,1-5H3
InChIKeyNLTCOJHNRLAKGC-UHFFFAOYSA-N
XLogP16.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.26
LogP ≤ 516.29
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)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920687
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-amino-2-methylphenyl)undecyl]phenyl]-4-ethylcyclohexyl]phenyl]undecyl]-3-methylaniline
CID 22369933
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-pentylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920607
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)decyl]phenyl]-4-decylcyclohexyl]phenyl]decyl]-3-methylaniline
CID 22920950
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)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline
CID 22919040
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline
CID 22919074
4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline
CID 18976704
4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline
CID 22920732

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline (CID 22920763) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline is CCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C.
What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline?
The InChIKey is NLTCOJHNRLAKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N2/c1-6-8-10-12-14-16-18-20-22-53(51-34-32-49(56)40-43(51)4)45-24-28-47(29-25-45)55(38-36-42(3)37-39-55)48-30-26-46(27-31-48)54(52-35-33-50(57)41-44(52)5)23-21-19-17-15-13-11-9-7-2/h24-35,40-42,53-54H,6-23,36-39,56-57H2,1-5H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline?
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline has a molecular weight of 769.26 g/mol, XLogP of 16.29, 24 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)undecyl]phenyl]-4-methylcyclohexyl]phenyl]undecyl]-3-methylaniline is sourced from PubChem (CID 22920763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).