4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline

C49H70N2 — CID 22919135

IUPAC4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
SMILESCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCC)cc2)cc1
InChIInChI=1S/C49H70N2/c1-3-5-16-22-44-38-48(50)34-32-46(44)36-42-28-24-40(25-29-42)20-18-14-12-10-8-7-9-11-13-15-19-21-41-26-30-43(31-27-41)37-47-33-35-49(51)39-45(47)23-17-6-4-2/h24-35,38-39H,3-23,36-37,50-51H2,1-2H3
InChIKeyYGSXYCDWWVRHDQ-UHFFFAOYSA-N
MW687.11 g/mol
LogP13.57
Rot. Bonds26

About 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline

4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline (PubChem CID 22919135) has the molecular formula C49H70N2 and a molecular weight of 687.11 g/mol. Its IUPAC name is 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline.

Molecular Properties

Compound Name4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
PubChem CID22919135
Molecular FormulaC49H70N2
Molecular Weight687.11 g/mol
Exact Mass686.55
IUPAC Name4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
SMILESCCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCC)cc2)cc1
InChIInChI=1S/C49H70N2/c1-3-5-16-22-44-38-48(50)34-32-46(44)36-42-28-24-40(25-29-42)20-18-14-12-10-8-7-9-11-13-15-19-21-41-26-30-43(31-27-41)37-47-33-35-49(51)39-45(47)23-17-6-4-2/h24-35,38-39H,3-23,36-37,50-51H2,1-2H3
InChIKeyYGSXYCDWWVRHDQ-UHFFFAOYSA-N
XLogP13.57
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 513.57
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-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
CID 22920013
4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
CID 22920378
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-[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-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline?
The IUPAC name of 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline (CID 22919135) is 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline.
What is the SMILES notation for 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline?
The canonical SMILES for 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline is CCCCCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3CCCCC)cc2)cc1.
What is the InChIKey of 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline?
The InChIKey is YGSXYCDWWVRHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2/c1-3-5-16-22-44-38-48(50)34-32-46(44)36-42-28-24-40(25-29-42)20-18-14-12-10-8-7-9-11-13-15-19-21-41-26-30-43(31-27-41)37-47-33-35-49(51)39-45(47)23-17-6-4-2/h24-35,38-39H,3-23,36-37,50-51H2,1-2H3.
What are the key properties of 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline?
4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline has a molecular weight of 687.11 g/mol, XLogP of 13.57, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline is sourced from PubChem (CID 22919135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).