4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline

C33H44N4 — CID 159562254

IUPAC4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline
SMILESCCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N.Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C21H30N2.2C6H7N/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15;2*7-6-4-2-1-3-5-6/h10-13H,5-9,22-23H2,1-4H3;2*1-5H,7H2
InChIKeyMGTQKSSVDGFYJI-UHFFFAOYSA-N
MW496.74 g/mol
LogP7.23
Rot. Bonds6

About 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline

4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline (PubChem CID 159562254) has the molecular formula C33H44N4 and a molecular weight of 496.74 g/mol. Its IUPAC name is 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline.

Molecular Properties

Compound Name4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline
PubChem CID159562254
Molecular FormulaC33H44N4
Molecular Weight496.74 g/mol
Exact Mass496.36
IUPAC Name4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline
SMILESCCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N.Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C21H30N2.2C6H7N/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15;2*7-6-4-2-1-3-5-6/h10-13H,5-9,22-23H2,1-4H3;2*1-5H,7H2
InChIKeyMGTQKSSVDGFYJI-UHFFFAOYSA-N
XLogP7.23
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline?
The IUPAC name of 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline (CID 159562254) is 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline.
What is the SMILES notation for 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline?
The canonical SMILES for 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline is CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N.Nc1ccccc1.Nc1ccccc1.
What is the InChIKey of 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline?
The InChIKey is MGTQKSSVDGFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2.2C6H7N/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15;2*7-6-4-2-1-3-5-6/h10-13H,5-9,22-23H2,1-4H3;2*1-5H,7H2.
What are the key properties of 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline?
4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline has a molecular weight of 496.74 g/mol, XLogP of 7.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline;aniline is sourced from PubChem (CID 159562254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).