1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine

C12H13N3 — CID 157042736

IUPAC1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccncc2)c1
InChIInChI=1S/C12H13N3/c1-13-11-3-2-4-12(9-11)15-10-5-7-14-8-6-10/h2-9,13H,1H3,(H,14,15)
InChIKeyWNCOVVVAKUVFGM-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.87
Rot. Bonds3

About 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine

1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine (PubChem CID 157042736) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine
PubChem CID157042736
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccncc2)c1
InChIInChI=1S/C12H13N3/c1-13-11-3-2-4-12(9-11)15-10-5-7-14-8-6-10/h2-9,13H,1H3,(H,14,15)
InChIKeyWNCOVVVAKUVFGM-UHFFFAOYSA-N
XLogP2.87
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine (CID 157042736) is 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine is CNc1cccc(Nc2ccncc2)c1.
What is the InChIKey of 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine?
The InChIKey is WNCOVVVAKUVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-13-11-3-2-4-12(9-11)15-10-5-7-14-8-6-10/h2-9,13H,1H3,(H,14,15).
What are the key properties of 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine?
1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine has a molecular weight of 199.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-pyridin-4-ylbenzene-1,3-diamine is sourced from PubChem (CID 157042736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).