4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline

C36H44N2 — CID 22920306

IUPAC4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
SMILESCCCCc1cc(N)ccc1Cc1ccc(CCc2ccc(Cc3ccc(N)cc3CCCC)cc2)cc1
InChIInChI=1S/C36H44N2/c1-3-5-7-31-25-35(37)21-19-33(31)23-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)24-34-20-22-36(38)26-32(34)8-6-4-2/h11-22,25-26H,3-10,23-24,37-38H2,1-2H3
InChIKeyMIJYVDRFSJSZHE-UHFFFAOYSA-N
MW504.76 g/mol
LogP8.50
Rot. Bonds13

About 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline

4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline (PubChem CID 22920306) has the molecular formula C36H44N2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline.

Molecular Properties

Compound Name4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
PubChem CID22920306
Molecular FormulaC36H44N2
Molecular Weight504.76 g/mol
Exact Mass504.35
IUPAC Name4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
SMILESCCCCc1cc(N)ccc1Cc1ccc(CCc2ccc(Cc3ccc(N)cc3CCCC)cc2)cc1
InChIInChI=1S/C36H44N2/c1-3-5-7-31-25-35(37)21-19-33(31)23-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)24-34-20-22-36(38)26-32(34)8-6-4-2/h11-22,25-26H,3-10,23-24,37-38H2,1-2H3
InChIKeyMIJYVDRFSJSZHE-UHFFFAOYSA-N
XLogP8.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[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-[[4-[[4-[(4-aminophenyl)methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22921039
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-butylphenyl]methyl]phenyl]methyl]phenyl]methyl]aniline
CID 22920870

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline?
The IUPAC name of 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline (CID 22920306) is 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline.
What is the SMILES notation for 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline?
The canonical SMILES for 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline is CCCCc1cc(N)ccc1Cc1ccc(CCc2ccc(Cc3ccc(N)cc3CCCC)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline?
The InChIKey is MIJYVDRFSJSZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2/c1-3-5-7-31-25-35(37)21-19-33(31)23-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)24-34-20-22-36(38)26-32(34)8-6-4-2/h11-22,25-26H,3-10,23-24,37-38H2,1-2H3.
What are the key properties of 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline?
4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline has a molecular weight of 504.76 g/mol, XLogP of 8.50, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline is sourced from PubChem (CID 22920306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).