6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine

C19H18ClN3O — CID 11617043

IUPAC6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine
SMILESCOc1cccc(-c2cccc(CNc3ccc(Cl)nc3N)c2)c1
InChIInChI=1S/C19H18ClN3O/c1-24-16-7-3-6-15(11-16)14-5-2-4-13(10-14)12-22-17-8-9-18(20)23-19(17)21/h2-11,22H,12H2,1H3,(H2,21,23)
InChIKeyJZWYLLIXBBTSDN-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.60
Rot. Bonds5

About 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine

6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine (PubChem CID 11617043) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine
PubChem CID11617043
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine
SMILESCOc1cccc(-c2cccc(CNc3ccc(Cl)nc3N)c2)c1
InChIInChI=1S/C19H18ClN3O/c1-24-16-7-3-6-15(11-16)14-5-2-4-13(10-14)12-22-17-8-9-18(20)23-19(17)21/h2-11,22H,12H2,1H3,(H2,21,23)
InChIKeyJZWYLLIXBBTSDN-UHFFFAOYSA-N
XLogP4.60
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.60
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 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine?
The IUPAC name of 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine (CID 11617043) is 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine.
What is the SMILES notation for 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine?
The canonical SMILES for 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine is COc1cccc(-c2cccc(CNc3ccc(Cl)nc3N)c2)c1.
What is the InChIKey of 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine?
The InChIKey is JZWYLLIXBBTSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-24-16-7-3-6-15(11-16)14-5-2-4-13(10-14)12-22-17-8-9-18(20)23-19(17)21/h2-11,22H,12H2,1H3,(H2,21,23).
What are the key properties of 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine?
6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-N-[[3-(3-methoxyphenyl)phenyl]methyl]pyridine-2,3-diamine is sourced from PubChem (CID 11617043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).