4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline

C56H76N6 — CID 158632790

IUPAC4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline
SMILESCCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N.CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(C)c1N.Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N
InChIInChI=1S/C20H28N2.C19H26N2.C17H22N2/c1-5-16-10-14(8-13(4)19(16)21)9-15-11-17(6-2)20(22)18(7-3)12-15;1-5-16-10-14(7-12(3)18(16)20)9-15-8-13(4)19(21)17(6-2)11-15;1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h8,10-12H,5-7,9,21-22H2,1-4H3;7-8,10-11H,5-6,9,20-21H2,1-4H3;5-8H,9,18-19H2,1-4H3
InChIKeyHZKAIEUFNLRFLI-UHFFFAOYSA-N
MW833.27 g/mol
LogP12.30
Rot. Bonds11

About 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline

4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline (PubChem CID 158632790) has the molecular formula C56H76N6 and a molecular weight of 833.27 g/mol. Its IUPAC name is 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline.

Molecular Properties

Compound Name4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline
PubChem CID158632790
Molecular FormulaC56H76N6
Molecular Weight833.27 g/mol
Exact Mass832.61
IUPAC Name4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline
SMILESCCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N.CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(C)c1N.Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N
InChIInChI=1S/C20H28N2.C19H26N2.C17H22N2/c1-5-16-10-14(8-13(4)19(16)21)9-15-11-17(6-2)20(22)18(7-3)12-15;1-5-16-10-14(7-12(3)18(16)20)9-15-8-13(4)19(21)17(6-2)11-15;1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h8,10-12H,5-7,9,21-22H2,1-4H3;7-8,10-11H,5-6,9,20-21H2,1-4H3;5-8H,9,18-19H2,1-4H3
InChIKeyHZKAIEUFNLRFLI-UHFFFAOYSA-N
XLogP12.30
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.27
LogP ≤ 512.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline
CID 159562254
2,4-dibenzyl-6-ethylaniline
CID 175391866
4-bromo-2-ethyl-6-methylaniline
CID 960761
4-chloro-2-ethyl-6-methylaniline
CID 3018019
4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
2,6-diethylbenzene-1,4-diamine
CID 10154207
1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
[2-ethyl-4-[(3-ethyl-5-methyl-4-methylidyneazaniumylphenyl)methyl]-6-methylphenyl]-methylidyneazanium
CID 166563293
5-ethyl-3-methylbenzene-1,2-diamine
CID 67923702
4-[(3,5-diethyl-4-hydroxyphenyl)methyl]-2,6-diethylphenol
CID 22999667
4-chloro-2,6-diethylaniline
CID 14348967
3,4-diethyl-6-methylbenzene-1,2-diamine
CID 3018588

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline?
The IUPAC name of 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline (CID 158632790) is 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline.
What is the SMILES notation for 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline?
The canonical SMILES for 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline is CCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N.CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(C)c1N.Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N.
What is the InChIKey of 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline?
The InChIKey is HZKAIEUFNLRFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.C19H26N2.C17H22N2/c1-5-16-10-14(8-13(4)19(16)21)9-15-11-17(6-2)20(22)18(7-3)12-15;1-5-16-10-14(7-12(3)18(16)20)9-15-8-13(4)19(21)17(6-2)11-15;1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h8,10-12H,5-7,9,21-22H2,1-4H3;7-8,10-11H,5-6,9,20-21H2,1-4H3;5-8H,9,18-19H2,1-4H3.
What are the key properties of 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline?
4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline has a molecular weight of 833.27 g/mol, XLogP of 12.30, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline is sourced from PubChem (CID 158632790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).