bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate

C28H34N4O — CID 67544353

IUPACbis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
SMILESCc1cc(-c2ccc(N)c(C)c2)ccc1N.Cc1cc(-c2ccc(N)c(C)c2)ccc1N.O
InChIInChI=1S/2C14H16N2.H2O/c2*1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;/h2*3-8H,15-16H2,1-2H3;1H2
InChIKeyDFLVZNSYOQKLRX-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.44
Rot. Bonds2

About bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate

bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate (PubChem CID 67544353) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate.

Molecular Properties

Compound Namebis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
PubChem CID67544353
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Namebis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
SMILESCc1cc(-c2ccc(N)c(C)c2)ccc1N.Cc1cc(-c2ccc(N)c(C)c2)ccc1N.O
InChIInChI=1S/2C14H16N2.H2O/c2*1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;/h2*3-8H,15-16H2,1-2H3;1H2
InChIKeyDFLVZNSYOQKLRX-UHFFFAOYSA-N
XLogP5.44
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate?
The IUPAC name of bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate (CID 67544353) is bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate.
What is the SMILES notation for bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate?
The canonical SMILES for bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate is Cc1cc(-c2ccc(N)c(C)c2)ccc1N.Cc1cc(-c2ccc(N)c(C)c2)ccc1N.O.
What is the InChIKey of bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate?
The InChIKey is DFLVZNSYOQKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N2.H2O/c2*1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;/h2*3-8H,15-16H2,1-2H3;1H2.
What are the key properties of bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate?
bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate has a molecular weight of 442.61 g/mol, XLogP of 5.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate is sourced from PubChem (CID 67544353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).