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

C53H76N2 — CID 22920687

IUPAC4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline
SMILESCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C53H76N2/c1-6-8-10-12-14-16-18-20-51(49-32-30-47(54)38-41(49)4)43-22-26-45(27-23-43)53(36-34-40(3)35-37-53)46-28-24-44(25-29-46)52(21-19-17-15-13-11-9-7-2)50-33-31-48(55)39-42(50)5/h22-33,38-40,51-52H,6-21,34-37,54-55H2,1-5H3
InChIKeyFDHIUQOHBXOCNB-UHFFFAOYSA-N
MW741.20 g/mol
LogP15.51
Rot. Bonds22

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

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline (PubChem CID 22920687) has the molecular formula C53H76N2 and a molecular weight of 741.20 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline
PubChem CID22920687
Molecular FormulaC53H76N2
Molecular Weight741.20 g/mol
Exact Mass740.60
IUPAC Name4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline
SMILESCCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCC)c4ccc(N)cc4C)cc3)CCC(C)CC2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C53H76N2/c1-6-8-10-12-14-16-18-20-51(49-32-30-47(54)38-41(49)4)43-22-26-45(27-23-43)53(36-34-40(3)35-37-53)46-28-24-44(25-29-46)52(21-19-17-15-13-11-9-7-2)50-33-31-48(55)39-42(50)5/h22-33,38-40,51-52H,6-21,34-37,54-55H2,1-5H3
InChIKeyFDHIUQOHBXOCNB-UHFFFAOYSA-N
XLogP15.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 515.51
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)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-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)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline (CID 22920687) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline is CCCCCCCCCC(c1ccc(C2(c3ccc(C(CCCCCCCCC)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)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline?
The InChIKey is FDHIUQOHBXOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76N2/c1-6-8-10-12-14-16-18-20-51(49-32-30-47(54)38-41(49)4)43-22-26-45(27-23-43)53(36-34-40(3)35-37-53)46-28-24-44(25-29-46)52(21-19-17-15-13-11-9-7-2)50-33-31-48(55)39-42(50)5/h22-33,38-40,51-52H,6-21,34-37,54-55H2,1-5H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline?
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]-4-methylcyclohexyl]phenyl]decyl]-3-methylaniline has a molecular weight of 741.20 g/mol, XLogP of 15.51, 22 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-methylcyclohexyl]phenyl]decyl]-3-methylaniline is sourced from PubChem (CID 22920687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).