3-N-benzylbenzene-1,3-diamine

C13H14N2 — CID 11217846

IUPAC3-N-benzylbenzene-1,3-diamine
SMILESNc1cccc(NCc2ccccc2)c1
InChIInChI=1S/C13H14N2/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10,14H2
InChIKeyXQLPTVCWIPYBEH-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.88
Rot. Bonds3

About 3-N-benzylbenzene-1,3-diamine

3-N-benzylbenzene-1,3-diamine (PubChem CID 11217846) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-N-benzylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-benzylbenzene-1,3-diamine
PubChem CID11217846
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-N-benzylbenzene-1,3-diamine
SMILESNc1cccc(NCc2ccccc2)c1
InChIInChI=1S/C13H14N2/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10,14H2
InChIKeyXQLPTVCWIPYBEH-UHFFFAOYSA-N
XLogP2.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.88
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 3-N-benzylbenzene-1,3-diamine?
The IUPAC name of 3-N-benzylbenzene-1,3-diamine (CID 11217846) is 3-N-benzylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-benzylbenzene-1,3-diamine?
The canonical SMILES for 3-N-benzylbenzene-1,3-diamine is Nc1cccc(NCc2ccccc2)c1.
What is the InChIKey of 3-N-benzylbenzene-1,3-diamine?
The InChIKey is XQLPTVCWIPYBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10,14H2.
What are the key properties of 3-N-benzylbenzene-1,3-diamine?
3-N-benzylbenzene-1,3-diamine has a molecular weight of 198.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzylbenzene-1,3-diamine is sourced from PubChem (CID 11217846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).