4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline

C44H60N2 — CID 22920078

IUPAC4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline
SMILESCCC(c1ccc(CCCCCCCCCCCCc2ccc(C(CC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C44H60N2/c1-5-41(43-29-27-39(45)31-33(43)3)37-23-19-35(20-24-37)17-15-13-11-9-7-8-10-12-14-16-18-36-21-25-38(26-22-36)42(6-2)44-30-28-40(46)32-34(44)4/h19-32,41-42H,5-18,45-46H2,1-4H3
InChIKeyAIELZKKCXFWWKH-UHFFFAOYSA-N
MW616.98 g/mol
LogP12.24
Rot. Bonds19

About 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline

4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline (PubChem CID 22920078) has the molecular formula C44H60N2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline.

Molecular Properties

Compound Name4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline
PubChem CID22920078
Molecular FormulaC44H60N2
Molecular Weight616.98 g/mol
Exact Mass616.48
IUPAC Name4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline
SMILESCCC(c1ccc(CCCCCCCCCCCCc2ccc(C(CC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C
InChIInChI=1S/C44H60N2/c1-5-41(43-29-27-39(45)31-33(43)3)37-23-19-35(20-24-37)17-15-13-11-9-7-8-10-12-14-16-18-36-21-25-38(26-22-36)42(6-2)44-30-28-40(46)32-34(44)4/h19-32,41-42H,5-18,45-46H2,1-4H3
InChIKeyAIELZKKCXFWWKH-UHFFFAOYSA-N
XLogP12.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.98
LogP ≤ 512.24
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline (CID 22920078) is 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline is CCC(c1ccc(CCCCCCCCCCCCc2ccc(C(CC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.
What is the InChIKey of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?
The InChIKey is AIELZKKCXFWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2/c1-5-41(43-29-27-39(45)31-33(43)3)37-23-19-35(20-24-37)17-15-13-11-9-7-8-10-12-14-16-18-36-21-25-38(26-22-36)42(6-2)44-30-28-40(46)32-34(44)4/h19-32,41-42H,5-18,45-46H2,1-4H3.
What are the key properties of 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline?
4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline has a molecular weight of 616.98 g/mol, XLogP of 12.24, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[12-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]dodecyl]phenyl]propyl]-3-methylaniline is sourced from PubChem (CID 22920078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).