4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine

C17H15ClN4 — CID 143243970

IUPAC4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine
SMILESNc1nccc(Cc2cccc(-c3ccc(Cl)nc3)c2)c1N
InChIInChI=1S/C17H15ClN4/c18-15-5-4-14(10-22-15)12-3-1-2-11(8-12)9-13-6-7-21-17(20)16(13)19/h1-8,10H,9,19H2,(H2,20,21)
InChIKeyFZRZDKWFVSQZTH-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.55
Rot. Bonds3

About 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine

4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine (PubChem CID 143243970) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine
PubChem CID143243970
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine
SMILESNc1nccc(Cc2cccc(-c3ccc(Cl)nc3)c2)c1N
InChIInChI=1S/C17H15ClN4/c18-15-5-4-14(10-22-15)12-3-1-2-11(8-12)9-13-6-7-21-17(20)16(13)19/h1-8,10H,9,19H2,(H2,20,21)
InChIKeyFZRZDKWFVSQZTH-UHFFFAOYSA-N
XLogP3.55
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
The IUPAC name of 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine (CID 143243970) is 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine.
What is the SMILES notation for 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
The canonical SMILES for 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine is Nc1nccc(Cc2cccc(-c3ccc(Cl)nc3)c2)c1N.
What is the InChIKey of 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
The InChIKey is FZRZDKWFVSQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c18-15-5-4-14(10-22-15)12-3-1-2-11(8-12)9-13-6-7-21-17(20)16(13)19/h1-8,10H,9,19H2,(H2,20,21).
What are the key properties of 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine has a molecular weight of 310.79 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine is sourced from PubChem (CID 143243970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).