4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline

C42H56N2 — CID 22920921

IUPAC4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline
SMILESCc1cc(Cc2ccc(N)cc2)cc(C)c1CCCCCCCCCCCCc1c(C)cc(Cc2ccc(N)cc2)cc1C
InChIInChI=1S/C42H56N2/c1-31-25-37(29-35-17-21-39(43)22-18-35)26-32(2)41(31)15-13-11-9-7-5-6-8-10-12-14-16-42-33(3)27-38(28-34(42)4)30-36-19-23-40(44)24-20-36/h17-28H,5-16,29-30,43-44H2,1-4H3
InChIKeyPMJZREMLENDHNB-UHFFFAOYSA-N
MW588.92 g/mol
LogP10.95
Rot. Bonds17

About 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline

4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline (PubChem CID 22920921) has the molecular formula C42H56N2 and a molecular weight of 588.92 g/mol. Its IUPAC name is 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline
PubChem CID22920921
Molecular FormulaC42H56N2
Molecular Weight588.92 g/mol
Exact Mass588.44
IUPAC Name4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline
SMILESCc1cc(Cc2ccc(N)cc2)cc(C)c1CCCCCCCCCCCCc1c(C)cc(Cc2ccc(N)cc2)cc1C
InChIInChI=1S/C42H56N2/c1-31-25-37(29-35-17-21-39(43)22-18-35)26-32(2)41(31)15-13-11-9-7-5-6-8-10-12-14-16-42-33(3)27-38(28-34(42)4)30-36-19-23-40(44)24-20-36/h17-28H,5-16,29-30,43-44H2,1-4H3
InChIKeyPMJZREMLENDHNB-UHFFFAOYSA-N
XLogP10.95
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 510.95
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'}

Analyze 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline
CID 22919880
4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline
CID 22920622
4-[[4-[6-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexyl]-2,6-dimethylphenyl]methyl]aniline
CID 22919219
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
4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline
CID 22920592
4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
CID 22919902
4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
CID 22919470
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline (CID 22920921) is 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline is Cc1cc(Cc2ccc(N)cc2)cc(C)c1CCCCCCCCCCCCc1c(C)cc(Cc2ccc(N)cc2)cc1C.
What is the InChIKey of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline?
The InChIKey is PMJZREMLENDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2/c1-31-25-37(29-35-17-21-39(43)22-18-35)26-32(2)41(31)15-13-11-9-7-5-6-8-10-12-14-16-42-33(3)27-38(28-34(42)4)30-36-19-23-40(44)24-20-36/h17-28H,5-16,29-30,43-44H2,1-4H3.
What are the key properties of 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline?
4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline has a molecular weight of 588.92 g/mol, XLogP of 10.95, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline is sourced from PubChem (CID 22920921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).