2-chloro-1-N-phenylbenzene-1,4-diamine

C12H11ClN2 — CID 800998

IUPAC2-chloro-1-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H11ClN2/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8,15H,14H2
InChIKeyVCYOPQIOTRGQLA-UHFFFAOYSA-N
MW218.69 g/mol
LogP3.67
Rot. Bonds2

About 2-chloro-1-N-phenylbenzene-1,4-diamine

2-chloro-1-N-phenylbenzene-1,4-diamine (PubChem CID 800998) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 2-chloro-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-phenylbenzene-1,4-diamine
PubChem CID800998
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name2-chloro-1-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H11ClN2/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8,15H,14H2
InChIKeyVCYOPQIOTRGQLA-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-phenylbenzene-1,4-diamine (CID 800998) is 2-chloro-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-phenylbenzene-1,4-diamine is Nc1ccc(Nc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N-phenylbenzene-1,4-diamine?
The InChIKey is VCYOPQIOTRGQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8,15H,14H2.
What are the key properties of 2-chloro-1-N-phenylbenzene-1,4-diamine?
2-chloro-1-N-phenylbenzene-1,4-diamine has a molecular weight of 218.69 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).