4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline

C42H56N2 — CID 22920596

IUPAC4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
SMILESCc1cc(Cc2ccc(CCCCCCCCCCCCCCc3ccc(Cc4ccc(N)c(C)c4)cc3)cc2)ccc1N
InChIInChI=1S/C42H56N2/c1-33-29-39(25-27-41(33)43)31-37-21-17-35(18-22-37)15-13-11-9-7-5-3-4-6-8-10-12-14-16-36-19-23-38(24-20-36)32-40-26-28-42(44)34(2)30-40/h17-30H,3-16,31-32,43-44H2,1-2H3
InChIKeyORODFIFOXNUKGL-UHFFFAOYSA-N
MW588.92 g/mol
LogP11.12
Rot. Bonds19

About 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline

4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline (PubChem CID 22920596) has the molecular formula C42H56N2 and a molecular weight of 588.92 g/mol. Its IUPAC name is 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
PubChem CID22920596
Molecular FormulaC42H56N2
Molecular Weight588.92 g/mol
Exact Mass588.44
IUPAC Name4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
SMILESCc1cc(Cc2ccc(CCCCCCCCCCCCCCc3ccc(Cc4ccc(N)c(C)c4)cc3)cc2)ccc1N
InChIInChI=1S/C42H56N2/c1-33-29-39(25-27-41(33)43)31-37-21-17-35(18-22-37)15-13-11-9-7-5-3-4-6-8-10-12-14-16-36-19-23-38(24-20-36)32-40-26-28-42(44)34(2)30-40/h17-30H,3-16,31-32,43-44H2,1-2H3
InChIKeyORODFIFOXNUKGL-UHFFFAOYSA-N
XLogP11.12
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 511.12
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-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
CID 22919944
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-heptyl-2-methylaniline
CID 23348805
4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
CID 22921098
4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
CID 22920280
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-methylphenyl]hexyl]-3-methylphenyl]methyl]aniline
CID 18976706
4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline
CID 18976923

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline?
The IUPAC name of 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline (CID 22920596) is 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline is Cc1cc(Cc2ccc(CCCCCCCCCCCCCCc3ccc(Cc4ccc(N)c(C)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline?
The InChIKey is ORODFIFOXNUKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2/c1-33-29-39(25-27-41(33)43)31-37-21-17-35(18-22-37)15-13-11-9-7-5-3-4-6-8-10-12-14-16-36-19-23-38(24-20-36)32-40-26-28-42(44)34(2)30-40/h17-30H,3-16,31-32,43-44H2,1-2H3.
What are the key properties of 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline?
4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline has a molecular weight of 588.92 g/mol, XLogP of 11.12, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 22920596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).