4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline

C61H94N2 — CID 22920378

IUPAC4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
SMILESCCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1
InChIInChI=1S/C61H94N2/c1-3-5-7-9-26-30-34-56-50-60(62)46-44-58(56)48-54-40-36-52(37-41-54)32-28-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-29-33-53-38-42-55(43-39-53)49-59-45-47-61(63)51-57(59)35-31-27-10-8-6-4-2/h36-47,50-51H,3-35,48-49,62-63H2,1-2H3
InChIKeyJHANGCDQHVJBDC-UHFFFAOYSA-N
MW855.44 g/mol
LogP18.26
Rot. Bonds38

About 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline

4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline (PubChem CID 22920378) has the molecular formula C61H94N2 and a molecular weight of 855.44 g/mol. Its IUPAC name is 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline.

Molecular Properties

Compound Name4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
PubChem CID22920378
Molecular FormulaC61H94N2
Molecular Weight855.44 g/mol
Exact Mass854.74
IUPAC Name4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
SMILESCCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1
InChIInChI=1S/C61H94N2/c1-3-5-7-9-26-30-34-56-50-60(62)46-44-58(56)48-54-40-36-52(37-41-54)32-28-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-29-33-53-38-42-55(43-39-53)49-59-45-47-61(63)51-57(59)35-31-27-10-8-6-4-2/h36-47,50-51H,3-35,48-49,62-63H2,1-2H3
InChIKeyJHANGCDQHVJBDC-UHFFFAOYSA-N
XLogP18.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.44
LogP ≤ 518.26
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'}

Analyze 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline 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-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
CID 22920013
4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline
CID 22919837
4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline
CID 22920005
4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
CID 22919135
4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
CID 22919699
4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline
CID 22921088
4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline
CID 22920241
4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline
CID 22920322
4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline
CID 22919315
4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
CID 22920306
4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
CID 22919636
4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
CID 22919512

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline?
The IUPAC name of 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline (CID 22920378) is 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline.
What is the SMILES notation for 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline?
The canonical SMILES for 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline is CCCCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline?
The InChIKey is JHANGCDQHVJBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H94N2/c1-3-5-7-9-26-30-34-56-50-60(62)46-44-58(56)48-54-40-36-52(37-41-54)32-28-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-29-33-53-38-42-55(43-39-53)49-59-45-47-61(63)51-57(59)35-31-27-10-8-6-4-2/h36-47,50-51H,3-35,48-49,62-63H2,1-2H3.
What are the key properties of 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline?
4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline has a molecular weight of 855.44 g/mol, XLogP of 18.26, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline is sourced from PubChem (CID 22920378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).