4-benzylbenzene-1,3-diamine

C13H14N2 — CID 19862061

IUPAC4-benzylbenzene-1,3-diamine
SMILESNc1ccc(Cc2ccccc2)c(N)c1
InChIInChI=1S/C13H14N2/c14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-7,9H,8,14-15H2
InChIKeyVOJDKVJGMMUXQG-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.44
Rot. Bonds2

About 4-benzylbenzene-1,3-diamine

4-benzylbenzene-1,3-diamine (PubChem CID 19862061) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-benzylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-benzylbenzene-1,3-diamine
PubChem CID19862061
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name4-benzylbenzene-1,3-diamine
SMILESNc1ccc(Cc2ccccc2)c(N)c1
InChIInChI=1S/C13H14N2/c14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-7,9H,8,14-15H2
InChIKeyVOJDKVJGMMUXQG-UHFFFAOYSA-N
XLogP2.44
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.44
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 4-benzylbenzene-1,3-diamine?
The IUPAC name of 4-benzylbenzene-1,3-diamine (CID 19862061) is 4-benzylbenzene-1,3-diamine.
What is the SMILES notation for 4-benzylbenzene-1,3-diamine?
The canonical SMILES for 4-benzylbenzene-1,3-diamine is Nc1ccc(Cc2ccccc2)c(N)c1.
What is the InChIKey of 4-benzylbenzene-1,3-diamine?
The InChIKey is VOJDKVJGMMUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10/h1-7,9H,8,14-15H2.
What are the key properties of 4-benzylbenzene-1,3-diamine?
4-benzylbenzene-1,3-diamine has a molecular weight of 198.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylbenzene-1,3-diamine is sourced from PubChem (CID 19862061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).