4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline

C47H66N2 — CID 22920262

IUPAC4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline
SMILESCCCc1cc(CCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCC)c2)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C47H66N2/c1-3-18-42-34-38(22-28-44(42)36-40-24-30-46(48)31-25-40)20-16-14-12-10-8-6-5-7-9-11-13-15-17-21-39-23-29-45(43(35-39)19-4-2)37-41-26-32-47(49)33-27-41/h22-35H,3-21,36-37,48-49H2,1-2H3
InChIKeyPVKUTRBYYBUMHC-UHFFFAOYSA-N
MW659.06 g/mol
LogP12.79
Rot. Bonds24

About 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline

4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline (PubChem CID 22920262) has the molecular formula C47H66N2 and a molecular weight of 659.06 g/mol. Its IUPAC name is 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline
PubChem CID22920262
Molecular FormulaC47H66N2
Molecular Weight659.06 g/mol
Exact Mass658.52
IUPAC Name4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline
SMILESCCCc1cc(CCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCC)c2)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C47H66N2/c1-3-18-42-34-38(22-28-44(42)36-40-24-30-46(48)31-25-40)20-16-14-12-10-8-6-5-7-9-11-13-15-17-21-39-23-29-45(43(35-39)19-4-2)37-41-26-32-47(49)33-27-41/h22-35H,3-21,36-37,48-49H2,1-2H3
InChIKeyPVKUTRBYYBUMHC-UHFFFAOYSA-N
XLogP12.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.06
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline
CID 22920577
4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline
CID 22920489
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
4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline
CID 22919315
4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline
CID 22920322
4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline
CID 22920241
4-[[4-[12-[4-[(4-aminophenyl)methyl]-2-propylphenyl]dodecyl]-3-propylphenyl]methyl]aniline
CID 22920674
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-hexylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22919912
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-octylphenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]aniline
CID 22920658
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22920512

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline (CID 22920262) is 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline is CCCc1cc(CCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3)c(CCC)c2)ccc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline?
The InChIKey is PVKUTRBYYBUMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N2/c1-3-18-42-34-38(22-28-44(42)36-40-24-30-46(48)31-25-40)20-16-14-12-10-8-6-5-7-9-11-13-15-17-21-39-23-29-45(43(35-39)19-4-2)37-41-26-32-47(49)33-27-41/h22-35H,3-21,36-37,48-49H2,1-2H3.
What are the key properties of 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline?
4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline has a molecular weight of 659.06 g/mol, XLogP of 12.79, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline is sourced from PubChem (CID 22920262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).