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

C37H46N2 — CID 18976684

IUPAC4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline
SMILESCCCCCCC(Cc1ccc(Cc2ccc(N)cc2C)cc1)Cc1ccc(Cc2ccc(N)cc2C)cc1
InChIInChI=1S/C37H46N2/c1-4-5-6-7-8-33(23-29-9-13-31(14-10-29)25-34-17-19-36(38)21-27(34)2)24-30-11-15-32(16-12-30)26-35-18-20-37(39)22-28(35)3/h9-22,33H,4-8,23-26,38-39H2,1-3H3
InChIKeyDLNPZSDHQSGVCW-UHFFFAOYSA-N
MW518.79 g/mol
LogP9.02
Rot. Bonds13

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

4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline (PubChem CID 18976684) has the molecular formula C37H46N2 and a molecular weight of 518.79 g/mol. Its IUPAC name is 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound Name4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline
PubChem CID18976684
Molecular FormulaC37H46N2
Molecular Weight518.79 g/mol
Exact Mass518.37
IUPAC Name4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline
SMILESCCCCCCC(Cc1ccc(Cc2ccc(N)cc2C)cc1)Cc1ccc(Cc2ccc(N)cc2C)cc1
InChIInChI=1S/C37H46N2/c1-4-5-6-7-8-33(23-29-9-13-31(14-10-29)25-34-17-19-36(38)21-27(34)2)24-30-11-15-32(16-12-30)26-35-18-20-37(39)22-28(35)3/h9-22,33H,4-8,23-26,38-39H2,1-3H3
InChIKeyDLNPZSDHQSGVCW-UHFFFAOYSA-N
XLogP9.02
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 59.02
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-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]hexyl]phenyl]methyl]-3-methylaniline
CID 18976627
4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline
CID 22920346
4-(2-hexyldecyl)aniline
CID 68751283
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)tridecyl]phenyl]methyl]heptyl]phenyl]tridecyl]aniline
CID 22920012
4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]nonyl]phenyl]dodecyl]aniline
CID 22920744
4-[1-[4-[2-[[4-[1-(4-aminophenyl)heptyl]phenyl]methyl]tridecyl]phenyl]heptyl]aniline
CID 22919815
4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]decyl]phenyl]dodecyl]aniline
CID 22919630
4-[1-[4-[2-[[4-[1-(4-aminophenyl)nonyl]phenyl]methyl]dodecyl]phenyl]nonyl]aniline
CID 22919067
4-[1-[4-[2-[[4-[1-(4-aminophenyl)dodecyl]phenyl]methyl]hexyl]phenyl]dodecyl]aniline
CID 22919310
3-methyl-4-octylaniline
CID 139523093
4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline
CID 18976704

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline?
The IUPAC name of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline (CID 18976684) is 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline?
The canonical SMILES for 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline is CCCCCCC(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]octyl]phenyl]methyl]-3-methylaniline?
The InChIKey is DLNPZSDHQSGVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2/c1-4-5-6-7-8-33(23-29-9-13-31(14-10-29)25-34-17-19-36(38)21-27(34)2)24-30-11-15-32(16-12-30)26-35-18-20-37(39)22-28(35)3/h9-22,33H,4-8,23-26,38-39H2,1-3H3.
What are the key properties of 4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline?
4-[[4-[2-[[4-[(4-amino-2-methylphenyl)methyl]phenyl]methyl]octyl]phenyl]methyl]-3-methylaniline has a molecular weight of 518.79 g/mol, XLogP of 9.02, 13 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]octyl]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 18976684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).