4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride

C13H14Cl4N2 — CID 5284426

IUPAC4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H
InChIKeyYEPFYODWRQJPHO-UHFFFAOYSA-N
MW340.08 g/mol
LogP4.59
Rot. Bonds2

About 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride

4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride (PubChem CID 5284426) has the molecular formula C13H14Cl4N2 and a molecular weight of 340.08 g/mol. Its IUPAC name is 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride.

Molecular Properties

Compound Name4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride
PubChem CID5284426
Molecular FormulaC13H14Cl4N2
Molecular Weight340.08 g/mol
Exact Mass337.99
IUPAC Name4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
InChIInChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H
InChIKeyYEPFYODWRQJPHO-UHFFFAOYSA-N
XLogP4.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride?
The IUPAC name of 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride (CID 5284426) is 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride.
What is the SMILES notation for 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride?
The canonical SMILES for 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride is Cl.Cl.Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride?
The InChIKey is YEPFYODWRQJPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2.2ClH/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9;;/h1-4,6-7H,5,16-17H2;2*1H.
What are the key properties of 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride?
4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride has a molecular weight of 340.08 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline;dihydrochloride is sourced from PubChem (CID 5284426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).