1-N-benzyl-2-chlorobenzene-1,4-diamine

C13H13ClN2 — CID 18543159

IUPAC1-N-benzyl-2-chlorobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H13ClN2/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyXFSGBXYTDKQHRA-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.53
Rot. Bonds3

About 1-N-benzyl-2-chlorobenzene-1,4-diamine

1-N-benzyl-2-chlorobenzene-1,4-diamine (PubChem CID 18543159) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-N-benzyl-2-chlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-chlorobenzene-1,4-diamine
PubChem CID18543159
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name1-N-benzyl-2-chlorobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H13ClN2/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyXFSGBXYTDKQHRA-UHFFFAOYSA-N
XLogP3.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.53
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 1-N-benzyl-2-chlorobenzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-2-chlorobenzene-1,4-diamine (CID 18543159) is 1-N-benzyl-2-chlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-2-chlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-2-chlorobenzene-1,4-diamine is Nc1ccc(NCc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-N-benzyl-2-chlorobenzene-1,4-diamine?
The InChIKey is XFSGBXYTDKQHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2.
What are the key properties of 1-N-benzyl-2-chlorobenzene-1,4-diamine?
1-N-benzyl-2-chlorobenzene-1,4-diamine has a molecular weight of 232.71 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-chlorobenzene-1,4-diamine is sourced from PubChem (CID 18543159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).