4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline

C35H42N2 — CID 139903302

IUPAC4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
SMILESCc1cc(CCc2ccc(CCCCCc3ccc(CCc4ccc(N)c(C)c4)cc3)cc2)ccc1N
InChIInChI=1S/C35H42N2/c1-26-24-32(20-22-34(26)36)18-16-30-12-8-28(9-13-30)6-4-3-5-7-29-10-14-31(15-11-29)17-19-33-21-23-35(37)27(2)25-33/h8-15,20-25H,3-7,16-19,36-37H2,1-2H3
InChIKeyMVYKQKGGXAOZMP-UHFFFAOYSA-N
MW490.74 g/mol
LogP7.99
Rot. Bonds12

About 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline

4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline (PubChem CID 139903302) has the molecular formula C35H42N2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline.

Molecular Properties

Compound Name4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
PubChem CID139903302
Molecular FormulaC35H42N2
Molecular Weight490.74 g/mol
Exact Mass490.33
IUPAC Name4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
SMILESCc1cc(CCc2ccc(CCCCCc3ccc(CCc4ccc(N)c(C)c4)cc3)cc2)ccc1N
InChIInChI=1S/C35H42N2/c1-26-24-32(20-22-34(26)36)18-16-30-12-8-28(9-13-30)6-4-3-5-7-29-10-14-31(15-11-29)17-19-33-21-23-35(37)27(2)25-33/h8-15,20-25H,3-7,16-19,36-37H2,1-2H3
InChIKeyMVYKQKGGXAOZMP-UHFFFAOYSA-N
XLogP7.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 57.99
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-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline?
The IUPAC name of 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline (CID 139903302) is 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline.
What is the SMILES notation for 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline?
The canonical SMILES for 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline is Cc1cc(CCc2ccc(CCCCCc3ccc(CCc4ccc(N)c(C)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline?
The InChIKey is MVYKQKGGXAOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2/c1-26-24-32(20-22-34(26)36)18-16-30-12-8-28(9-13-30)6-4-3-5-7-29-10-14-31(15-11-29)17-19-33-21-23-35(37)27(2)25-33/h8-15,20-25H,3-7,16-19,36-37H2,1-2H3.
What are the key properties of 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline?
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline has a molecular weight of 490.74 g/mol, XLogP of 7.99, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline is sourced from PubChem (CID 139903302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).