4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline

C45H62N2 — CID 18976897

IUPAC4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
SMILESCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3C)cc2)cc1
InChIInChI=1S/C45H62N2/c1-36-32-44(46)30-28-42(36)34-40-24-20-38(21-25-40)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-39-22-26-41(27-23-39)35-43-29-31-45(47)33-37(43)2/h20-33H,3-19,34-35,46-47H2,1-2H3
InChIKeyDYICBIZRIJEZIG-UHFFFAOYSA-N
MW631.01 g/mol
LogP12.29
Rot. Bonds22

About 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline

4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline (PubChem CID 18976897) has the molecular formula C45H62N2 and a molecular weight of 631.01 g/mol. Its IUPAC name is 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound Name4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
PubChem CID18976897
Molecular FormulaC45H62N2
Molecular Weight631.01 g/mol
Exact Mass630.49
IUPAC Name4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
SMILESCc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3C)cc2)cc1
InChIInChI=1S/C45H62N2/c1-36-32-44(46)30-28-42(36)34-40-24-20-38(21-25-40)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-39-22-26-41(27-23-39)35-43-29-31-45(47)33-37(43)2/h20-33H,3-19,34-35,46-47H2,1-2H3
InChIKeyDYICBIZRIJEZIG-UHFFFAOYSA-N
XLogP12.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 512.29
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-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline
CID 22920451
4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline
CID 22920336
4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline
CID 22919664
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline?
The IUPAC name of 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline (CID 18976897) is 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline?
The canonical SMILES for 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline is Cc1cc(N)ccc1Cc1ccc(CCCCCCCCCCCCCCCCCc2ccc(Cc3ccc(N)cc3C)cc2)cc1.
What is the InChIKey of 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline?
The InChIKey is DYICBIZRIJEZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N2/c1-36-32-44(46)30-28-42(36)34-40-24-20-38(21-25-40)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-39-22-26-41(27-23-39)35-43-29-31-45(47)33-37(43)2/h20-33H,3-19,34-35,46-47H2,1-2H3.
What are the key properties of 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline?
4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline has a molecular weight of 631.01 g/mol, XLogP of 12.29, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 18976897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).