4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline

C13H10Cl4N2 — CID 101277520

IUPAC4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline
SMILESNc1ccc(C(Cl)c2c(Cl)cc(N)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl4N2/c14-9-3-6(18)1-2-8(9)13(17)12-10(15)4-7(19)5-11(12)16/h1-5,13H,18-19H2
InChIKeyJWHXXJLMVINSRL-UHFFFAOYSA-N
MW336.05 g/mol
LogP5.14
Rot. Bonds2

About 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline

4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline (PubChem CID 101277520) has the molecular formula C13H10Cl4N2 and a molecular weight of 336.05 g/mol. Its IUPAC name is 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline.

Molecular Properties

Compound Name4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline
PubChem CID101277520
Molecular FormulaC13H10Cl4N2
Molecular Weight336.05 g/mol
Exact Mass333.96
IUPAC Name4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline
SMILESNc1ccc(C(Cl)c2c(Cl)cc(N)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl4N2/c14-9-3-6(18)1-2-8(9)13(17)12-10(15)4-7(19)5-11(12)16/h1-5,13H,18-19H2
InChIKeyJWHXXJLMVINSRL-UHFFFAOYSA-N
XLogP5.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.05
LogP ≤ 55.14
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': 'alkyl_halide', '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-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline?
The IUPAC name of 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline (CID 101277520) is 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline.
What is the SMILES notation for 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline?
The canonical SMILES for 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline is Nc1ccc(C(Cl)c2c(Cl)cc(N)cc2Cl)c(Cl)c1.
What is the InChIKey of 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline?
The InChIKey is JWHXXJLMVINSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl4N2/c14-9-3-6(18)1-2-8(9)13(17)12-10(15)4-7(19)5-11(12)16/h1-5,13H,18-19H2.
What are the key properties of 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline?
4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline has a molecular weight of 336.05 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-chlorophenyl)-chloromethyl]-3,5-dichloroaniline is sourced from PubChem (CID 101277520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).