4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium

C24H34N3Y- — CID 159328687

IUPAC4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium
SMILESCC.Cc1cc(-c2ccc(N)c(C)c2)ccc1N.Cc1ccc(N)cc1.[CH3-].[Y]
InChIInChI=1S/C14H16N2.C7H9N.C2H6.CH3.Y/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;1-6-2-4-7(8)5-3-6;1-2;;/h3-8H,15-16H2,1-2H3;2-5H,8H2,1H3;1-2H3;1H3;/q;;;-1;
InChIKeyJZOFFEQMTNHYAW-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.19
Rot. Bonds1

About 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium

4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium (PubChem CID 159328687) has the molecular formula C24H34N3Y- and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium.

Molecular Properties

Compound Name4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium
PubChem CID159328687
Molecular FormulaC24H34N3Y-
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium
SMILESCC.Cc1cc(-c2ccc(N)c(C)c2)ccc1N.Cc1ccc(N)cc1.[CH3-].[Y]
InChIInChI=1S/C14H16N2.C7H9N.C2H6.CH3.Y/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;1-6-2-4-7(8)5-3-6;1-2;;/h3-8H,15-16H2,1-2H3;2-5H,8H2,1H3;1-2H3;1H3;/q;;;-1;
InChIKeyJZOFFEQMTNHYAW-UHFFFAOYSA-N
XLogP6.19
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium?
The IUPAC name of 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium (CID 159328687) is 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium.
What is the SMILES notation for 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium?
The canonical SMILES for 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium is CC.Cc1cc(-c2ccc(N)c(C)c2)ccc1N.Cc1ccc(N)cc1.[CH3-].[Y].
What is the InChIKey of 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium?
The InChIKey is JZOFFEQMTNHYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.C7H9N.C2H6.CH3.Y/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;1-6-2-4-7(8)5-3-6;1-2;;/h3-8H,15-16H2,1-2H3;2-5H,8H2,1H3;1-2H3;1H3;/q;;;-1;.
What are the key properties of 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium?
4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium has a molecular weight of 453.46 g/mol, XLogP of 6.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium is sourced from PubChem (CID 159328687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).