4-(pyridin-3-ylmethyl)benzene-1,2-diamine

C12H13N3 — CID 13276723

IUPAC4-(pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(Cc2cccnc2)cc1N
InChIInChI=1S/C12H13N3/c13-11-4-3-9(7-12(11)14)6-10-2-1-5-15-8-10/h1-5,7-8H,6,13-14H2
InChIKeyATAHVSGFRKXTFY-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.84
Rot. Bonds2

About 4-(pyridin-3-ylmethyl)benzene-1,2-diamine

4-(pyridin-3-ylmethyl)benzene-1,2-diamine (PubChem CID 13276723) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)benzene-1,2-diamine
PubChem CID13276723
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-(pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(Cc2cccnc2)cc1N
InChIInChI=1S/C12H13N3/c13-11-4-3-9(7-12(11)14)6-10-2-1-5-15-8-10/h1-5,7-8H,6,13-14H2
InChIKeyATAHVSGFRKXTFY-UHFFFAOYSA-N
XLogP1.84
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-(pyridin-3-ylmethyl)benzene-1,2-diamine (CID 13276723) is 4-(pyridin-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-(pyridin-3-ylmethyl)benzene-1,2-diamine is Nc1ccc(Cc2cccnc2)cc1N.
What is the InChIKey of 4-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is ATAHVSGFRKXTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c13-11-4-3-9(7-12(11)14)6-10-2-1-5-15-8-10/h1-5,7-8H,6,13-14H2.
What are the key properties of 4-(pyridin-3-ylmethyl)benzene-1,2-diamine?
4-(pyridin-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 199.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 13276723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).