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

C35H42N2 — CID 18976627

IUPAC4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline
SMILESCCCCC(Cc1ccc(Cc2ccc(N)cc2C)cc1)Cc1ccc(Cc2ccc(N)cc2C)cc1
InChIInChI=1S/C35H42N2/c1-4-5-6-31(21-27-7-11-29(12-8-27)23-32-15-17-34(36)19-25(32)2)22-28-9-13-30(14-10-28)24-33-16-18-35(37)20-26(33)3/h7-20,31H,4-6,21-24,36-37H2,1-3H3
InChIKeyPCHKHPYWXSXUJP-UHFFFAOYSA-N
MW490.74 g/mol
LogP8.24
Rot. Bonds11

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

4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline (PubChem CID 18976627) has the molecular formula C35H42N2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound Name4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline
PubChem CID18976627
Molecular FormulaC35H42N2
Molecular Weight490.74 g/mol
Exact Mass490.33
IUPAC Name4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline
SMILESCCCCC(Cc1ccc(Cc2ccc(N)cc2C)cc1)Cc1ccc(Cc2ccc(N)cc2C)cc1
InChIInChI=1S/C35H42N2/c1-4-5-6-31(21-27-7-11-29(12-8-27)23-32-15-17-34(36)19-25(32)2)22-28-9-13-30(14-10-28)24-33-16-18-35(37)20-26(33)3/h7-20,31H,4-6,21-24,36-37H2,1-3H3
InChIKeyPCHKHPYWXSXUJP-UHFFFAOYSA-N
XLogP8.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline
CID 18976684
4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline
CID 22920346
4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
CID 18976897
4-[1-[4-[2-[[4-[1-(4-aminophenyl)ethyl]phenyl]methyl]hexyl]phenyl]ethyl]aniline
CID 22920141
4-(2-hexyldecyl)aniline
CID 68751283
4-benzyl-3-methylaniline
CID 12846586
4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]hexyl]phenyl]dodecyl]aniline
CID 22919310
4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
CID 22920306
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
3-methyl-4-octylaniline
CID 139523093
4-[1-[4-[2-[[4-[1-(4-aminophenyl)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline
CID 22920012

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline?
The IUPAC name of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline (CID 18976627) is 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline?
The canonical SMILES for 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline is CCCCC(Cc1ccc(Cc2ccc(N)cc2C)cc1)Cc1ccc(Cc2ccc(N)cc2C)cc1.
What is the InChIKey of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline?
The InChIKey is PCHKHPYWXSXUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2/c1-4-5-6-31(21-27-7-11-29(12-8-27)23-32-15-17-34(36)19-25(32)2)22-28-9-13-30(14-10-28)24-33-16-18-35(37)20-26(33)3/h7-20,31H,4-6,21-24,36-37H2,1-3H3.
What are the key properties of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline?
4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline has a molecular weight of 490.74 g/mol, XLogP of 8.24, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 18976627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).