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

C12H13N3 — CID 14125891

IUPAC2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
SMILESNc1ccccc1NCc1ccncc1
InChIInChI=1S/C12H13N3/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9,13H2
InChIKeyRSEKREVGGYZOEC-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.28
Rot. Bonds3

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

2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine (PubChem CID 14125891) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
PubChem CID14125891
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
SMILESNc1ccccc1NCc1ccncc1
InChIInChI=1S/C12H13N3/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9,13H2
InChIKeyRSEKREVGGYZOEC-UHFFFAOYSA-N
XLogP2.28
TPSA50.94 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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 15680100
[4-[(2-aminoanilino)methyl]phenyl]methanol
CID 107231520
2-N-[(4-propylphenyl)methyl]benzene-1,2-diamine
CID 115124445
3-N-(pyridin-4-ylmethyl)quinoline-3,4-diamine
CID 150061818
2-amino-3-(pyridin-4-ylmethylamino)benzamide
CID 115544647
2-amino-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 28590099
2-(pyridin-4-ylmethylamino)benzoate
CID 3280709
2-N-[(1-methylbenzimidazol-5-yl)methyl]benzene-1,2-diamine
CID 115124487
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
2-fluoro-3-methyl-N-(pyridin-4-ylmethyl)aniline
CID 115904322
N-(pyridin-4-ylmethyl)-1-[2-(pyridin-4-ylmethylamino)naphthalen-1-yl]naphthalen-2-amine
CID 58761741

Frequently Asked Questions

What is the IUPAC name of 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine (CID 14125891) is 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine is Nc1ccccc1NCc1ccncc1.
What is the InChIKey of 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is RSEKREVGGYZOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9,13H2.
What are the key properties of 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 199.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 14125891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).